1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide

C21H24N4O3 — CID 171132829

IUPAC1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide
SMILESCOc1cccc(CCCNC(=O)c2nnn(Cc3ccccc3)c2OC)c1
InChIInChI=1S/C21H24N4O3/c1-27-18-12-6-10-16(14-18)11-7-13-22-20(26)19-21(28-2)25(24-23-19)15-17-8-4-3-5-9-17/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H,22,26)
InChIKeyHHDFQJGDEDRWLY-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.71
Rot. Bonds9

About 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide

1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide (PubChem CID 171132829) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide
PubChem CID171132829
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide
SMILESCOc1cccc(CCCNC(=O)c2nnn(Cc3ccccc3)c2OC)c1
InChIInChI=1S/C21H24N4O3/c1-27-18-12-6-10-16(14-18)11-7-13-22-20(26)19-21(28-2)25(24-23-19)15-17-8-4-3-5-9-17/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H,22,26)
InChIKeyHHDFQJGDEDRWLY-UHFFFAOYSA-N
XLogP2.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.71
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

1-benzyl-N-cyclopropyl-5-methoxytriazole-4-carboxamide
CID 91938588
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109308746
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
4-ethoxy-N-[3-(3-methoxyphenyl)propyl]benzamide
CID 95172520
(2R)-N-[3-(3-methoxyphenyl)propyl]-2-phenylsulfanylpropanamide
CID 95172605
4-[2-(3-methoxyphenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109361
5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 146166890
5-(3-methoxyphenyl)-N-(3-phenylpropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134795862

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide (CID 171132829) is 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide is COc1cccc(CCCNC(=O)c2nnn(Cc3ccccc3)c2OC)c1.
What is the InChIKey of 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide?
The InChIKey is HHDFQJGDEDRWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-18-12-6-10-16(14-18)11-7-13-22-20(26)19-21(28-2)25(24-23-19)15-17-8-4-3-5-9-17/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H,22,26).
What are the key properties of 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide?
1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide is sourced from PubChem (CID 171132829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).