1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C14H17N3OS — CID 2241608

IUPAC1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)11-6-4-10(5-7-11)12(18)8-19-13-15-9-16-17-13/h4-7,9H,8H2,1-3H3,(H,15,16,17)
InChIKeyDVMQPRYXQFNDLM-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2241608) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2241608
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H17N3OS/c1-14(2,3)11-6-4-10(5-7-11)12(18)8-19-13-15-9-16-17-13/h4-7,9H,8H2,1-3H3,(H,15,16,17)
InChIKeyDVMQPRYXQFNDLM-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2241608) is 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC(C)(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is DVMQPRYXQFNDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2,3)11-6-4-10(5-7-11)12(18)8-19-13-15-9-16-17-13/h4-7,9H,8H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 275.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2241608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).