2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile

C15H12N4OS — CID 106791672

IUPAC2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
SMILESCOc1cc(CSc2nnc3ccccn23)ccc1C#N
InChIInChI=1S/C15H12N4OS/c1-20-13-8-11(5-6-12(13)9-16)10-21-15-18-17-14-4-2-3-7-19(14)15/h2-8H,10H2,1H3
InChIKeyJZDZMJYHTDDBNU-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.90
Rot. Bonds4

About 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile

2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile (PubChem CID 106791672) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
PubChem CID106791672
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
SMILESCOc1cc(CSc2nnc3ccccn23)ccc1C#N
InChIInChI=1S/C15H12N4OS/c1-20-13-8-11(5-6-12(13)9-16)10-21-15-18-17-14-4-2-3-7-19(14)15/h2-8H,10H2,1H3
InChIKeyJZDZMJYHTDDBNU-UHFFFAOYSA-N
XLogP2.90
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)phenyl]methanamine
CID 62848938
2-bromo-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)aniline
CID 115558374
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65339756
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-bromo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzonitrile
CID 107279763
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
CID 106788437
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile (CID 106791672) is 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile is COc1cc(CSc2nnc3ccccn23)ccc1C#N.
What is the InChIKey of 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile?
The InChIKey is JZDZMJYHTDDBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-20-13-8-11(5-6-12(13)9-16)10-21-15-18-17-14-4-2-3-7-19(14)15/h2-8H,10H2,1H3.
What are the key properties of 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile?
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile has a molecular weight of 296.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 106791672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).