2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide

C18H21F3N4OS — CID 95142089

IUPAC2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4OS/c1-11-6-8-12(9-7-11)16-23-24-17(27)25(16)10-15(26)22-14-5-3-2-4-13(14)18(19,20)21/h6-9,13-14H,2-5,10H2,1H3,(H,22,26)(H,24,27)/t13-,14+/m1/s1
InChIKeyKAAGLIXKOCJNIL-KGLIPLIRSA-N
MW398.45 g/mol
LogP4.15
Rot. Bonds4

About 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 95142089) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID95142089
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4OS/c1-11-6-8-12(9-7-11)16-23-24-17(27)25(16)10-15(26)22-14-5-3-2-4-13(14)18(19,20)21/h6-9,13-14H,2-5,10H2,1H3,(H,22,26)(H,24,27)/t13-,14+/m1/s1
InChIKeyKAAGLIXKOCJNIL-KGLIPLIRSA-N
XLogP4.15
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 95142086
N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99635724
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683
N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99804550
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547801
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55438106
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 46475209
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133
N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99615266
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86966242
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]acetamide
CID 47070914
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide (CID 95142089) is 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is KAAGLIXKOCJNIL-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-11-6-8-12(9-7-11)16-23-24-17(27)25(16)10-15(26)22-14-5-3-2-4-13(14)18(19,20)21/h6-9,13-14H,2-5,10H2,1H3,(H,22,26)(H,24,27)/t13-,14+/m1/s1.
What are the key properties of 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide?
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 398.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide is sourced from PubChem (CID 95142089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).