1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide

C22H23ClN4OS — CID 134048262

IUPAC1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCCCC2)cc1
InChIInChI=1S/C22H23ClN4OS/c1-27-15-24-26-21(27)29-19-10-8-18(9-11-19)25-20(28)22(12-3-2-4-13-22)16-6-5-7-17(23)14-16/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,28)
InChIKeyZUQWPHOZCLBRCJ-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.46
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide

1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 134048262) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide
PubChem CID134048262
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCCCC2)cc1
InChIInChI=1S/C22H23ClN4OS/c1-27-15-24-26-21(27)29-19-10-8-18(9-11-19)25-20(28)22(12-3-2-4-13-22)16-6-5-7-17(23)14-16/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,28)
InChIKeyZUQWPHOZCLBRCJ-UHFFFAOYSA-N
XLogP5.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

1-(3-chlorophenyl)-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 60542537
2-(3-chlorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
CID 55493849
2-(2,4-dichlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 55473094
1-(3-chlorophenyl)-N-[4-(thiadiazol-4-yl)phenyl]cyclopentane-1-carboxamide
CID 55984772
1-(3-chlorophenyl)-N-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]cyclohexane-1-carboxamide
CID 75455610
1-(3-chlorophenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]cyclobutane-1-carboxamide
CID 36545531
1-(3-chlorophenyl)-N-[4-[methoxy(methyl)sulfamoyl]phenyl]cyclohexane-1-carboxamide
CID 134047590
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
CID 55493942
N-(5-acetamido-2-pyridinyl)-1-(3-chlorophenyl)cyclopentane-1-carboxamide
CID 139002279
1-(3-chlorophenyl)-N-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 110439114
1-(3-chlorophenyl)-N-[4-(dimethylamino)phenyl]cyclopropane-1-carboxamide
CID 110439132
1-(3-chlorophenyl)-N-(6-imidazol-1-yl-3-pyridinyl)cyclopentane-1-carboxamide
CID 39406638

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide (CID 134048262) is 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCCCC2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is ZUQWPHOZCLBRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-27-15-24-26-21(27)29-19-10-8-18(9-11-19)25-20(28)22(12-3-2-4-13-22)16-6-5-7-17(23)14-16/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,28).
What are the key properties of 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide?
1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 134048262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).