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

C13H13N5OS — CID 86790554

IUPAC3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
SMILESCn1ncnc1SCc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C13H13N5OS/c1-17-11(7-20-13-14-8-15-18(13)2)16-10-6-4-3-5-9(10)12(17)19/h3-6,8H,7H2,1-2H3
InChIKeyXSPKQIUPYLGLTO-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.35
Rot. Bonds3

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

3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 86790554) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID86790554
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
SMILESCn1ncnc1SCc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C13H13N5OS/c1-17-11(7-20-13-14-8-15-18(13)2)16-10-6-4-3-5-9(10)12(17)19/h3-6,8H,7H2,1-2H3
InChIKeyXSPKQIUPYLGLTO-UHFFFAOYSA-N
XLogP1.35
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one with MolForge

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35430037
3-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 35424047
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 37143292
ethane;2-ethyl-3-methylquinazolin-4-one
CID 143999559
2-(bromomethyl)-3-methylquinazolin-4-one
CID 15707759
3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
ethane;2-(hydroxymethyl)-3-methylquinazolin-4-one
CID 91302678
2-(aminomethyl)-3-methylquinazolin-4-one;hydrochloride
CID 75537334
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35431730
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one
CID 34173298
3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one
CID 139248827
3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
CID 38843156

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one (CID 86790554) is 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one is Cn1ncnc1SCc1nc2ccccc2c(=O)n1C.
What is the InChIKey of 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is XSPKQIUPYLGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-17-11(7-20-13-14-8-15-18(13)2)16-10-6-4-3-5-9(10)12(17)19/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one?
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 287.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 86790554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).