4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile

C13H10N6OS — CID 135460567

IUPAC4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc3[nH]c(=O)cc(N)n23)cc1
InChIInChI=1S/C13H10N6OS/c14-6-8-1-3-9(4-2-8)7-21-13-18-17-12-16-11(20)5-10(15)19(12)13/h1-5H,7,15H2,(H,16,17,20)
InChIKeyRFWKCWCIAVDKDF-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.16
Rot. Bonds3

About 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile

4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 135460567) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile
PubChem CID135460567
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc3[nH]c(=O)cc(N)n23)cc1
InChIInChI=1S/C13H10N6OS/c14-6-8-1-3-9(4-2-8)7-21-13-18-17-12-16-11(20)5-10(15)19(12)13/h1-5H,7,15H2,(H,16,17,20)
InChIKeyRFWKCWCIAVDKDF-UHFFFAOYSA-N
XLogP1.16
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile (CID 135460567) is 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc3[nH]c(=O)cc(N)n23)cc1.
What is the InChIKey of 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is RFWKCWCIAVDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c14-6-8-1-3-9(4-2-8)7-21-13-18-17-12-16-11(20)5-10(15)19(12)13/h1-5H,7,15H2,(H,16,17,20).
What are the key properties of 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 298.33 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 135460567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).