1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

C21H31N5O — CID 46903467

IUPAC1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCC3CCCCC3)n2)cc1C
InChIInChI=1S/C21H31N5O/c1-16-9-10-19(13-17(16)2)24-21(27)20-23-15-26(25-20)12-6-11-22-14-18-7-4-3-5-8-18/h9-10,13,15,18,22H,3-8,11-12,14H2,1-2H3,(H,24,27)
InChIKeySTKGMXUTYCARCH-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.71
Rot. Bonds8

About 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 46903467) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID46903467
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCC3CCCCC3)n2)cc1C
InChIInChI=1S/C21H31N5O/c1-16-9-10-19(13-17(16)2)24-21(27)20-23-15-26(25-20)12-6-11-22-14-18-7-4-3-5-8-18/h9-10,13,15,18,22H,3-8,11-12,14H2,1-2H3,(H,24,27)
InChIKeySTKGMXUTYCARCH-UHFFFAOYSA-N
XLogP3.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
CID 45281080
N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
CID 45281096
3-N-cyclohexyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109052202
2-(cyclopropylmethylamino)-N-(3,4-dimethylphenyl)acetamide;hydrochloride
CID 119670640
1-[3-(cycloheptylamino)-3-oxopropyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066145
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 44530055
N-(cyclohexylmethyl)-3,4-dimethylaniline
CID 18778522
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
1-cyclohexyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43220454
N-(3,4-dimethylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110857374
N-(3,4-dimethylphenyl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42880872
N-(3,4-dimethylphenyl)-1-[2-(1H-indazol-5-ylmethylamino)-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 162657007

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 46903467) is 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCC3CCCCC3)n2)cc1C.
What is the InChIKey of 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is STKGMXUTYCARCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16-9-10-19(13-17(16)2)24-21(27)20-23-15-26(25-20)12-6-11-22-14-18-7-4-3-5-8-18/h9-10,13,15,18,22H,3-8,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 46903467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).