1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide

C26H34N6O2 — CID 11547151

IUPAC1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C26H34N6O2/c1-21-25(28-29-32(21)20-22-10-4-3-5-11-22)26(33)27-14-8-9-15-30-16-18-31(19-17-30)23-12-6-7-13-24(23)34-2/h3-7,10-13H,8-9,14-20H2,1-2H3,(H,27,33)
InChIKeyIITURQZUYHBHDS-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.98
Rot. Bonds10

About 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (PubChem CID 11547151) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
PubChem CID11547151
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C26H34N6O2/c1-21-25(28-29-32(21)20-22-10-4-3-5-11-22)26(33)27-14-8-9-15-30-16-18-31(19-17-30)23-12-6-7-13-24(23)34-2/h3-7,10-13H,8-9,14-20H2,1-2H3,(H,27,33)
InChIKeyIITURQZUYHBHDS-UHFFFAOYSA-N
XLogP2.98
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
1-[(2-bromophenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-propyltriazole-4-carboxamide
CID 11570589
1-[(2-bromophenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11584858
5-amino-1-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134291
5-amino-N-(2-methoxy-5-methylphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135897
5-amino-1-{2-[(2-ethoxyphenyl)amino]-2-oxoethyl}-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237666
N-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863743
N-[(3S)-5-Methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(perfluoroethyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxamide
CID 124178994
CID 124184708
CID 124184708
5-amino-1-(3-fluorobenzyl)-N-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134349
N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 11512263
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
CID 11570471

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (CID 11547151) is 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1.
What is the InChIKey of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The InChIKey is IITURQZUYHBHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-21-25(28-29-32(21)20-22-10-4-3-5-11-22)26(33)27-14-8-9-15-30-16-18-31(19-17-30)23-12-6-7-13-24(23)34-2/h3-7,10-13H,8-9,14-20H2,1-2H3,(H,27,33).
What are the key properties of 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 11547151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).