1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H21N3OS — CID 856811

IUPAC1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C
InChIInChI=1S/C16H21N3OS/c1-4-10-19-15(12(2)3)17-18-16(19)21-11-14(20)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyBLPHQYRRCNNXER-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.79
Rot. Bonds7

About 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 856811) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID856811
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C
InChIInChI=1S/C16H21N3OS/c1-4-10-19-15(12(2)3)17-18-16(19)21-11-14(20)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyBLPHQYRRCNNXER-UHFFFAOYSA-N
XLogP3.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]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-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 856811) is 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C.
What is the InChIKey of 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BLPHQYRRCNNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-10-19-15(12(2)3)17-18-16(19)21-11-14(20)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 303.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 856811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).