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

C19H18ClN3OS — CID 16560493

IUPAC1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nnc(SC(C)C(=O)c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C19H18ClN3OS/c1-12-4-6-15(7-5-12)18-21-22-19(23(18)3)25-13(2)17(24)14-8-10-16(20)11-9-14/h4-11,13H,1-3H3
InChIKeyMPUOPVZJHYSCJE-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.81
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 16560493) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID16560493
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccc(-c2nnc(SC(C)C(=O)c3ccc(Cl)cc3)n2C)cc1
InChIInChI=1S/C19H18ClN3OS/c1-12-4-6-15(7-5-12)18-21-22-19(23(18)3)25-13(2)17(24)14-8-10-16(20)11-9-14/h4-11,13H,1-3H3
InChIKeyMPUOPVZJHYSCJE-UHFFFAOYSA-N
XLogP4.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
N-[4-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 84603954
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2998345
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7897629
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8522142
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 16560493) is 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccc(-c2nnc(SC(C)C(=O)c3ccc(Cl)cc3)n2C)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is MPUOPVZJHYSCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-12-4-6-15(7-5-12)18-21-22-19(23(18)3)25-13(2)17(24)14-8-10-16(20)11-9-14/h4-11,13H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 371.89 g/mol, XLogP of 4.81, 5 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-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 16560493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).