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

C26H24ClN3OS — CID 3529732

IUPAC2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H24ClN3OS/c1-3-19-13-15-21(16-14-19)24(31)18(2)32-26-29-28-25(22-11-7-8-12-23(22)27)30(26)17-20-9-5-4-6-10-20/h4-16,18H,3,17H2,1-2H3
InChIKeyWRFFHTXAOVRVKG-UHFFFAOYSA-N
MW462.02 g/mol
LogP6.57
Rot. Bonds8

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

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (PubChem CID 3529732) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
PubChem CID3529732
Molecular FormulaC26H24ClN3OS
Molecular Weight462.02 g/mol
Exact Mass461.13
IUPAC Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H24ClN3OS/c1-3-19-13-15-21(16-14-19)24(31)18(2)32-26-29-28-25(22-11-7-8-12-23(22)27)30(26)17-20-9-5-4-6-10-20/h4-16,18H,3,17H2,1-2H3
InChIKeyWRFFHTXAOVRVKG-UHFFFAOYSA-N
XLogP6.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-[2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774497
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 3950840
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55418166
(2R)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 41089151
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214
(2R)-1-(4-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8569219
1-(4-ethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 112774898
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4880550
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7442616
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2669266

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (CID 3529732) is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)C(C)Sc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The InChIKey is WRFFHTXAOVRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c1-3-19-13-15-21(16-14-19)24(31)18(2)32-26-29-28-25(22-11-7-8-12-23(22)27)30(26)17-20-9-5-4-6-10-20/h4-16,18H,3,17H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one has a molecular weight of 462.02 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 3529732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).