N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C21H30N4OS — CID 71898936

IUPACN-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1ccccc1-n1cnnc1SC(C(=O)N(C)C1CCCCC1)C(C)C
InChIInChI=1S/C21H30N4OS/c1-15(2)19(20(26)24(4)17-11-6-5-7-12-17)27-21-23-22-14-25(21)18-13-9-8-10-16(18)3/h8-10,13-15,17,19H,5-7,11-12H2,1-4H3
InChIKeyCZFKOIQBSVFFJV-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.48
Rot. Bonds6

About N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 71898936) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID71898936
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1ccccc1-n1cnnc1SC(C(=O)N(C)C1CCCCC1)C(C)C
InChIInChI=1S/C21H30N4OS/c1-15(2)19(20(26)24(4)17-11-6-5-7-12-17)27-21-23-22-14-25(21)18-13-9-8-10-16(18)3/h8-10,13-15,17,19H,5-7,11-12H2,1-4H3
InChIKeyCZFKOIQBSVFFJV-UHFFFAOYSA-N
XLogP4.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

(2R)-N-(cyclohexylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257725
(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 31209244
(2R)-N-benzyl-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7262992
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
N-cyclohexyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4814851
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7257729
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7262996
N-cyclohexyl-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,3-dimethylbutanamide
CID 71898727
(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263007
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257652
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 71898936) is N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1ccccc1-n1cnnc1SC(C(=O)N(C)C1CCCCC1)C(C)C.
What is the InChIKey of N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is CZFKOIQBSVFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-15(2)19(20(26)24(4)17-11-6-5-7-12-17)27-21-23-22-14-25(21)18-13-9-8-10-16(18)3/h8-10,13-15,17,19H,5-7,11-12H2,1-4H3.
What are the key properties of N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 386.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N,3-dimethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 71898936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).