2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C19H15N7S — CID 2816136

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1
InChIInChI=1S/C19H15N7S/c1-12-8-13(2)23-18(15(12)9-20)27-19-16-17(21-11-22-19)26(25-24-16)10-14-6-4-3-5-7-14/h3-8,11H,10H2,1-2H3
InChIKeySPAGBNWGOKCXAI-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.30
Rot. Bonds4

About 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2816136) has the molecular formula C19H15N7S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2816136
Molecular FormulaC19H15N7S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1
InChIInChI=1S/C19H15N7S/c1-12-8-13(2)23-18(15(12)9-20)27-19-16-17(21-11-22-19)26(25-24-16)10-14-6-4-3-5-7-14/h3-8,11H,10H2,1-2H3
InChIKeySPAGBNWGOKCXAI-UHFFFAOYSA-N
XLogP3.30
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 2816136) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is SPAGBNWGOKCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7S/c1-12-8-13(2)23-18(15(12)9-20)27-19-16-17(21-11-22-19)26(25-24-16)10-14-6-4-3-5-7-14/h3-8,11H,10H2,1-2H3.
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 373.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2816136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).