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

C15H16ClN3OS — CID 8522142

IUPAC(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3OS/c1-9(13(20)10-5-7-12(16)8-6-10)21-15-18-17-14(19(15)2)11-3-4-11/h5-9,11H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyVPGDIMBPBJYPPU-VIFPVBQESA-N
MW321.83 g/mol
LogP3.71
Rot. Bonds5

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

(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 8522142) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID8522142
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3OS/c1-9(13(20)10-5-7-12(16)8-6-10)21-15-18-17-14(19(15)2)11-3-4-11/h5-9,11H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyVPGDIMBPBJYPPU-VIFPVBQESA-N
XLogP3.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51099602
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
1-(3-chlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17403291
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
(2S)-N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7421684
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 9026384
(2R)-N-carbamoyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41117044
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 8522142) is (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@H](Sc1nnc(C2CC2)n1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is VPGDIMBPBJYPPU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-9(13(20)10-5-7-12(16)8-6-10)21-15-18-17-14(19(15)2)11-3-4-11/h5-9,11H,3-4H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 321.83 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 8522142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).