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

C27H36N6O3 — CID 11670421

IUPAC1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIInChI=1S/C27H36N6O3/c1-21-26(29-30-33(21)20-22-10-12-23(35-2)13-11-22)27(34)28-14-6-7-15-31-16-18-32(19-17-31)24-8-4-5-9-25(24)36-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,28,34)
InChIKeyFYWWZJPZGSOQHH-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.98
Rot. Bonds11

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

1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (PubChem CID 11670421) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
PubChem CID11670421
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1
InChIInChI=1S/C27H36N6O3/c1-21-26(29-30-33(21)20-22-10-12-23(35-2)13-11-22)27(34)28-14-6-7-15-31-16-18-32(19-17-31)24-8-4-5-9-25(24)36-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,28,34)
InChIKeyFYWWZJPZGSOQHH-UHFFFAOYSA-N
XLogP2.98
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-1-(3-methoxybenzyl)-N-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135887
5-amino-N-(2-methoxy-5-methylphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135897
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-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11547151
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
CID 11570471
1-benzyl-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11576528
1-[(4-methoxyphenyl)methyl]-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11613105

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (CID 11670421) is 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The InChIKey is FYWWZJPZGSOQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-21-26(29-30-33(21)20-22-10-12-23(35-2)13-11-22)27(34)28-14-6-7-15-31-16-18-32(19-17-31)24-8-4-5-9-25(24)36-3/h4-5,8-13H,6-7,14-20H2,1-3H3,(H,28,34).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 11670421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).