2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one

C12H11N5OS — CID 135590207

IUPAC2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCn2nnc3ccccc32)n1
InChIInChI=1S/C12H11N5OS/c1-8-6-11(18)14-12(13-8)19-7-17-10-5-3-2-4-9(10)15-16-17/h2-6H,7H2,1H3,(H,13,14,18)
InChIKeyLPVRPWDUOGMSIZ-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.57
Rot. Bonds3

About 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one

2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135590207) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135590207
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCn2nnc3ccccc32)n1
InChIInChI=1S/C12H11N5OS/c1-8-6-11(18)14-12(13-8)19-7-17-10-5-3-2-4-9(10)15-16-17/h2-6H,7H2,1H3,(H,13,14,18)
InChIKeyLPVRPWDUOGMSIZ-UHFFFAOYSA-N
XLogP1.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 147129328
4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 139462677
methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
CID 137001452
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
CID 135495034
2-(benzotriazol-1-yl)-N-[1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136816285
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
N'-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)ethanimidamide
CID 136987415

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one (CID 135590207) is 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCn2nnc3ccccc32)n1.
What is the InChIKey of 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LPVRPWDUOGMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-8-6-11(18)14-12(13-8)19-7-17-10-5-3-2-4-9(10)15-16-17/h2-6H,7H2,1H3,(H,13,14,18).
What are the key properties of 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 273.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135590207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).