N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H26N4O2S — CID 42981296

IUPACN-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)n2C2CCCCC2)cc1
InChIInChI=1S/C20H26N4O2S/c1-13(25)16-9-11-17(12-10-16)21-19(26)14(2)27-20-23-22-15(3)24(20)18-7-5-4-6-8-18/h9-12,14,18H,4-8H2,1-3H3,(H,21,26)
InChIKeyXRJJFCOUKDJLEW-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.41
Rot. Bonds6

About N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42981296) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42981296
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)n2C2CCCCC2)cc1
InChIInChI=1S/C20H26N4O2S/c1-13(25)16-9-11-17(12-10-16)21-19(26)14(2)27-20-23-22-15(3)24(20)18-7-5-4-6-8-18/h9-12,14,18H,4-8H2,1-3H3,(H,21,26)
InChIKeyXRJJFCOUKDJLEW-UHFFFAOYSA-N
XLogP4.41
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723023
N-[4-[(2R)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457484
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16516688
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42981298
N-[4-[(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 8723646
N-[4-[(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 8723572
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 40938120
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8959680
(2R)-N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878774
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 43023340
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8723260
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622299

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42981296) is N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)n2C2CCCCC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XRJJFCOUKDJLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-13(25)16-9-11-17(12-10-16)21-19(26)14(2)27-20-23-22-15(3)24(20)18-7-5-4-6-8-18/h9-12,14,18H,4-8H2,1-3H3,(H,21,26).
What are the key properties of N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 386.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42981296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).