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

C20H28N4OS — CID 78763149

IUPACN-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(-c2nnc(SC(C)C(=O)NC3CCCCC3C)n2C)c1
InChIInChI=1S/C20H28N4OS/c1-13-8-7-10-16(12-13)18-22-23-20(24(18)4)26-15(3)19(25)21-17-11-6-5-9-14(17)2/h7-8,10,12,14-15,17H,5-6,9,11H2,1-4H3,(H,21,25)
InChIKeyCTRZXQHSEVGBSR-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.97
Rot. Bonds5

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

N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 78763149) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID78763149
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(-c2nnc(SC(C)C(=O)NC3CCCCC3C)n2C)c1
InChIInChI=1S/C20H28N4OS/c1-13-8-7-10-16(12-13)18-22-23-20(24(18)4)26-15(3)19(25)21-17-11-6-5-9-14(17)2/h7-8,10,12,14-15,17H,5-6,9,11H2,1-4H3,(H,21,25)
InChIKeyCTRZXQHSEVGBSR-UHFFFAOYSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895202
N-(2-methylcyclohexyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782158
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7816684
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7961920
(2S)-N-[(1S,2S)-2-methylcyclohexyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 51481324
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11918352
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8722707
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 124723701
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 78763149) is N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(-c2nnc(SC(C)C(=O)NC3CCCCC3C)n2C)c1.
What is the InChIKey of N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CTRZXQHSEVGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-13-8-7-10-16(12-13)18-22-23-20(24(18)4)26-15(3)19(25)21-17-11-6-5-9-14(17)2/h7-8,10,12,14-15,17H,5-6,9,11H2,1-4H3,(H,21,25).
What are the key properties of N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 372.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 78763149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).