2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one

C11H9N5OS — CID 135490744

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ncn[nH]2)nc2ccccc12
InChIInChI=1S/C11H9N5OS/c17-10-7-3-1-2-4-8(7)14-9(15-10)5-18-11-12-6-13-16-11/h1-4,6H,5H2,(H,12,13,16)(H,14,15,17)
InChIKeyGVEDTLGMMNINSG-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.33
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one

2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135490744) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135490744
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ncn[nH]2)nc2ccccc12
InChIInChI=1S/C11H9N5OS/c17-10-7-3-1-2-4-8(7)14-9(15-10)5-18-11-12-6-13-16-11/h1-4,6H,5H2,(H,12,13,16)(H,14,15,17)
InChIKeyGVEDTLGMMNINSG-UHFFFAOYSA-N
XLogP1.33
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 135490744) is 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSc2ncn[nH]2)nc2ccccc12.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is GVEDTLGMMNINSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c17-10-7-3-1-2-4-8(7)14-9(15-10)5-18-11-12-6-13-16-11/h1-4,6H,5H2,(H,12,13,16)(H,14,15,17).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one?
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 259.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135490744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).