N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

C21H25N5O2 — CID 17052442

IUPACN-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)NCCCN(C)C)nn2-c2ccccc2)c1
InChIInChI=1S/C21H25N5O2/c1-25(2)14-8-13-22-21(27)19-23-20(16-9-7-12-18(15-16)28-3)26(24-19)17-10-5-4-6-11-17/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,22,27)
InChIKeyROHCLOYZPCDACC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.62
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 17052442) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID17052442
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)NCCCN(C)C)nn2-c2ccccc2)c1
InChIInChI=1S/C21H25N5O2/c1-25(2)14-8-13-22-21(27)19-23-20(16-9-7-12-18(15-16)28-3)26(24-19)17-10-5-4-6-11-17/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,22,27)
InChIKeyROHCLOYZPCDACC-UHFFFAOYSA-N
XLogP2.62
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-1-phenyl-N-propyl-1,2,4-triazole-3-carboxamide
CID 17052437
5-(3-methoxyphenyl)-1-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 17052447
N-(3-methoxyphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4849380
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 52718659
N-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373057
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
CID 37258916
1-(3-methylphenyl)-5-phenyl-N-propyl-1,2,4-triazole-3-carboxamide
CID 50745472
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 34778567
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 17052400
N-(3-hydroxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78795829
N-[3-(4-ethylpiperazin-1-yl)propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60553494

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide (CID 17052442) is N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide is COc1cccc(-c2nc(C(=O)NCCCN(C)C)nn2-c2ccccc2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is ROHCLOYZPCDACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(2)14-8-13-22-21(27)19-23-20(16-9-7-12-18(15-16)28-3)26(24-19)17-10-5-4-6-11-17/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,22,27).
What are the key properties of N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-(3-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 17052442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).