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

C17H18ClN3OS — CID 17403291

IUPAC1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClN3OS/c1-10(15(22)12-3-2-4-13(18)9-12)23-17-20-19-16(11-5-6-11)21(17)14-7-8-14/h2-4,9-11,14H,5-8H2,1H3
InChIKeyUAHSYUOCYXSZSG-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.51
Rot. Bonds6

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

1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 17403291) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID17403291
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClN3OS/c1-10(15(22)12-3-2-4-13(18)9-12)23-17-20-19-16(11-5-6-11)21(17)14-7-8-14/h2-4,9-11,14H,5-8H2,1H3
InChIKeyUAHSYUOCYXSZSG-UHFFFAOYSA-N
XLogP4.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665019
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 9026384
(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84997717
(2R)-N-(3,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665028
(3R)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 51675581
(2S)-N-(3-chloro-2-methylphenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9384786
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8522142
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9026076
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 17426824
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 9026050

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 17403291) is 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is UAHSYUOCYXSZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-10(15(22)12-3-2-4-13(18)9-12)23-17-20-19-16(11-5-6-11)21(17)14-7-8-14/h2-4,9-11,14H,5-8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 347.87 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 17403291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).