1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone

C11H11N3OS — CID 104603266

IUPAC1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncnn2C)cc1
InChIInChI=1S/C11H11N3OS/c1-8(15)9-3-5-10(6-4-9)16-11-12-7-13-14(11)2/h3-7H,1-2H3
InChIKeyRHMDNKAFLXKFDD-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone

1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone (PubChem CID 104603266) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
PubChem CID104603266
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncnn2C)cc1
InChIInChI=1S/C11H11N3OS/c1-8(15)9-3-5-10(6-4-9)16-11-12-7-13-14(11)2/h3-7H,1-2H3
InChIKeyRHMDNKAFLXKFDD-UHFFFAOYSA-N
XLogP2.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone (CID 104603266) is 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone is CC(=O)c1ccc(Sc2ncnn2C)cc1.
What is the InChIKey of 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
The InChIKey is RHMDNKAFLXKFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8(15)9-3-5-10(6-4-9)16-11-12-7-13-14(11)2/h3-7H,1-2H3.
What are the key properties of 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone?
1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone has a molecular weight of 233.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 104603266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).