2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

C21H28N4OS — CID 16502682

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2ccc(C)cc2)nnc1C1CCCCC1
InChIInChI=1S/C21H28N4OS/c1-4-14-25-19(17-8-6-5-7-9-17)23-24-21(25)27-16(3)20(26)22-18-12-10-15(2)11-13-18/h4,10-13,16-17H,1,5-9,14H2,2-3H3,(H,22,26)
InChIKeyYZAMCTRJSQQLMV-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.94
Rot. Bonds7

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 16502682) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID16502682
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2ccc(C)cc2)nnc1C1CCCCC1
InChIInChI=1S/C21H28N4OS/c1-4-14-25-19(17-8-6-5-7-9-17)23-24-21(25)27-16(3)20(26)22-18-12-10-15(2)11-13-18/h4,10-13,16-17H,1,5-9,14H2,2-3H3,(H,22,26)
InChIKeyYZAMCTRJSQQLMV-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 40701991
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743275
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16502730
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 16502715
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557013
4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 45354810
(2R)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7876188
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 40701987
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42972151
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234597
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide (CID 16502682) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is C=CCn1c(SC(C)C(=O)Nc2ccc(C)cc2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is YZAMCTRJSQQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-14-25-19(17-8-6-5-7-9-17)23-24-21(25)27-16(3)20(26)22-18-12-10-15(2)11-13-18/h4,10-13,16-17H,1,5-9,14H2,2-3H3,(H,22,26).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 384.55 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 16502682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).