2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C11H12N4OS — CID 850186

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCc1nnc(SCC(=O)c2ccccc2)n1N
InChIInChI=1S/C11H12N4OS/c1-8-13-14-11(15(8)12)17-7-10(16)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKeyPQPDWBYFBRCGMW-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.28
Rot. Bonds4

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 850186) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID850186
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCc1nnc(SCC(=O)c2ccccc2)n1N
InChIInChI=1S/C11H12N4OS/c1-8-13-14-11(15(8)12)17-7-10(16)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKeyPQPDWBYFBRCGMW-UHFFFAOYSA-N
XLogP1.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 850186) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cc1nnc(SCC(=O)c2ccccc2)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is PQPDWBYFBRCGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-8-13-14-11(15(8)12)17-7-10(16)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 248.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 850186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).