2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one

C21H21N3OS — CID 4875144

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H21N3OS/c1-14-8-10-16(11-9-14)19(25)15(2)26-21-23-22-20(17-12-13-17)24(21)18-6-4-3-5-7-18/h3-11,15,17H,12-13H2,1-2H3
InChIKeyDOUHEZDPKPFRCB-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.82
Rot. Bonds6

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one (PubChem CID 4875144) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
PubChem CID4875144
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H21N3OS/c1-14-8-10-16(11-9-14)19(25)15(2)26-21-23-22-20(17-12-13-17)24(21)18-6-4-3-5-7-18/h3-11,15,17H,12-13H2,1-2H3
InChIKeyDOUHEZDPKPFRCB-UHFFFAOYSA-N
XLogP4.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984
N-[4-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 42915823
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 46618902
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46619117
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
N-[3-[3-cyclopropyl-5-[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 43061234
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46685152
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8522142
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 9026384
(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 40810099

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one (CID 4875144) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is DOUHEZDPKPFRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-8-10-16(11-9-14)19(25)15(2)26-21-23-22-20(17-12-13-17)24(21)18-6-4-3-5-7-18/h3-11,15,17H,12-13H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 363.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 4875144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).