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

C16H14N4OS — CID 938135

IUPAC2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccn1
InChIInChI=1S/C16H14N4OS/c1-20-15(13-9-5-6-10-17-13)18-19-16(20)22-11-14(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyRWGXJALDQUJHMR-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.85
Rot. Bonds5

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

2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 938135) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID938135
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccn1
InChIInChI=1S/C16H14N4OS/c1-20-15(13-9-5-6-10-17-13)18-19-16(20)22-11-14(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyRWGXJALDQUJHMR-UHFFFAOYSA-N
XLogP2.85
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 938135) is 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccn1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is RWGXJALDQUJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-20-15(13-9-5-6-10-17-13)18-19-16(20)22-11-14(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 310.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 938135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).