3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile

C13H9ClN6S — CID 130365243

IUPAC3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H9ClN6S/c14-9-2-1-7(5-15)3-8(9)6-21-10-4-11(16)17-13-12(10)18-20-19-13/h1-4H,6H2,(H3,16,17,18,19,20)
InChIKeyBESBRTYWISTFSS-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.75
Rot. Bonds3

About 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile (PubChem CID 130365243) has the molecular formula C13H9ClN6S and a molecular weight of 316.78 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile
PubChem CID130365243
Molecular FormulaC13H9ClN6S
Molecular Weight316.78 g/mol
Exact Mass316.03
IUPAC Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C13H9ClN6S/c14-9-2-1-7(5-15)3-8(9)6-21-10-4-11(16)17-13-12(10)18-20-19-13/h1-4H,6H2,(H3,16,17,18,19,20)
InChIKeyBESBRTYWISTFSS-UHFFFAOYSA-N
XLogP2.75
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-(difluoromethoxy)benzonitrile
CID 130378565
7-[(2-chloro-6-isocyanophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 140957991
7-[[5-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130378566
4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 79133447
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
CID 102668254
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile
CID 155099288
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260
4-acetyl-3-[(2-chlorophenyl)methylsulfanyl]benzonitrile
CID 103288647

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile (CID 130365243) is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(CSc2cc(N)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile?
The InChIKey is BESBRTYWISTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6S/c14-9-2-1-7(5-15)3-8(9)6-21-10-4-11(16)17-13-12(10)18-20-19-13/h1-4H,6H2,(H3,16,17,18,19,20).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile?
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile has a molecular weight of 316.78 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile is sourced from PubChem (CID 130365243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).