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

C15H18ClN3OS — CID 649562

IUPAC1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C
InChIInChI=1S/C15H18ClN3OS/c1-4-19-14(10(2)3)17-18-15(19)21-9-13(20)11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyHQWXUWXVAHNRJK-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.05
Rot. Bonds6

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

1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 649562) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID649562
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C
InChIInChI=1S/C15H18ClN3OS/c1-4-19-14(10(2)3)17-18-15(19)21-9-13(20)11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3
InChIKeyHQWXUWXVAHNRJK-UHFFFAOYSA-N
XLogP4.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 16303662
1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
1-(4-Chloro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 649547
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 650279
1-(3,4-Dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855097
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7665074
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 7664946
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7664483
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-fluoro-phenyl)-ethanone
CID 653283
2-{[5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 2224053
N-{[5-(allylsulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzenecarboxamide
CID 3346295
2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-CL-PH)ethanone
CID 4637718

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 649562) is 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HQWXUWXVAHNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-4-19-14(10(2)3)17-18-15(19)21-9-13(20)11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 323.85 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 649562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).