2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C29H27F3N4OS — CID 19213253

IUPAC2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F3N4OS/c30-29(31,32)24-13-7-8-14-25(24)33-26(37)19-38-28-35-34-27(36(28)23-11-5-2-6-12-23)22-17-15-21(16-18-22)20-9-3-1-4-10-20/h1,3-4,7-10,13-18,23H,2,5-6,11-12,19H2,(H,33,37)
InChIKeyFVHGYUIAXFBQNU-UHFFFAOYSA-N
MW536.62 g/mol
LogP7.87
Rot. Bonds7

About 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19213253) has the molecular formula C29H27F3N4OS and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19213253
Molecular FormulaC29H27F3N4OS
Molecular Weight536.62 g/mol
Exact Mass536.19
IUPAC Name2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H27F3N4OS/c30-29(31,32)24-13-7-8-14-25(24)33-26(37)19-38-28-35-34-27(36(28)23-11-5-2-6-12-23)22-17-15-21(16-18-22)20-9-3-1-4-10-20/h1,3-4,7-10,13-18,23H,2,5-6,11-12,19H2,(H,33,37)
InChIKeyFVHGYUIAXFBQNU-UHFFFAOYSA-N
XLogP7.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213251
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1169658
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891
2-[[4-cyclohexyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 69411124
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4275295
2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3532815
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19729738
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 4677337
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3572999

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19213253) is 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nnc(-c2ccc(-c3ccccc3)cc2)n1C1CCCCC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FVHGYUIAXFBQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4OS/c30-29(31,32)24-13-7-8-14-25(24)33-26(37)19-38-28-35-34-27(36(28)23-11-5-2-6-12-23)22-17-15-21(16-18-22)20-9-3-1-4-10-20/h1,3-4,7-10,13-18,23H,2,5-6,11-12,19H2,(H,33,37).
What are the key properties of 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 536.62 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19213253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).