2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C12H12N6OS — CID 135566578

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3n[nH]c(N)n3)nc12
InChIInChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)
InChIKeyQKVQIWSGFFADDR-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.22
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135566578) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135566578
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSc3n[nH]c(N)n3)nc12
InChIInChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)
InChIKeyQKVQIWSGFFADDR-UHFFFAOYSA-N
XLogP1.22
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 135566578) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSc3n[nH]c(N)n3)nc12.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is QKVQIWSGFFADDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 288.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135566578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).