935627
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6
1
1
1
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5
255
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4.5981
7.1279
5.5443
5.5443
3.732
3.732
4.5981
7.6279
6.1279
2.866
2.866
8.6279
3.732
2
9.1279
9.1279
10.1279
10.1279
10.6279
7.0453
7.7356
2.3291
7.4379
4.352
3.732
3.112
1.69
1.4631
2.31
8.8179
8.8179
10.4379
10.4379
11.2479
0.366
-0.134
0.6708
-0.9387
-1.134
0.866
-0.634
-1
-0.134
0.366
-0.634
-1
1.866
-1.134
-1.866
-0.134
-1.866
-0.134
-1
-1.212
-1.6106
0.676
0.403
1.866
2.486
1.866
-0.597
-1.444
-1.6709
-2.403
0.403
-2.403
0.403
-1
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
1
3
4
4
5
5
6
10
12
12
15
16
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18
3
6
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7
9
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
292
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07380000000000000000000000000000001600000003C400000000000005801F000001C00180000000C08C11E04339096C81000A2032462640092842B2102A01D98A0386498882822C0D9D184A40878880248C8271080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5,7-dimethyl-N-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5,7-dimethyl-N-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
benzyl-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H15N5/c1-10-8-11(2)19-14(16-10)17-13(18-19)15-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UBHSLIXWZPYIIK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
253.132746
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H15N5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
253.3024
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NC2=NC(=NN12)NCC3=CC=CC=C3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NC2=NC(=NN12)NCC3=CC=CC=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
55.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
253.132746
19
0
0
0
0
0
0
0
1
14