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

C26H33BrN6O2 — CID 11699516

IUPAC1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIInChI=1S/C26H33BrN6O2/c1-20-25(29-30-33(20)19-21-9-3-4-10-22(21)27)26(34)28-13-7-8-14-31-15-17-32(18-16-31)23-11-5-6-12-24(23)35-2/h3-6,9-12H,7-8,13-19H2,1-2H3,(H,28,34)
InChIKeyYFSQZKVPESKTJY-UHFFFAOYSA-N
MW541.49 g/mol
LogP3.74
Rot. Bonds10

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

1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (PubChem CID 11699516) has the molecular formula C26H33BrN6O2 and a molecular weight of 541.49 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
PubChem CID11699516
Molecular FormulaC26H33BrN6O2
Molecular Weight541.49 g/mol
Exact Mass540.18
IUPAC Name1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
InChIInChI=1S/C26H33BrN6O2/c1-20-25(29-30-33(20)19-21-9-3-4-10-22(21)27)26(34)28-13-7-8-14-31-15-17-32(18-16-31)23-11-5-6-12-24(23)35-2/h3-6,9-12H,7-8,13-19H2,1-2H3,(H,28,34)
InChIKeyYFSQZKVPESKTJY-UHFFFAOYSA-N
XLogP3.74
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide (CID 11699516) is 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
The InChIKey is YFSQZKVPESKTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN6O2/c1-20-25(29-30-33(20)19-21-9-3-4-10-22(21)27)26(34)28-13-7-8-14-31-15-17-32(18-16-31)23-11-5-6-12-24(23)35-2/h3-6,9-12H,7-8,13-19H2,1-2H3,(H,28,34).
What are the key properties of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide?
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 11699516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).