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

C28H37BrN6O2 — CID 11570471

IUPAC1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIInChI=1S/C28H37BrN6O2/c1-3-10-25-27(31-32-35(25)21-22-11-4-5-12-23(22)29)28(36)30-15-8-9-16-33-17-19-34(20-18-33)24-13-6-7-14-26(24)37-2/h4-7,11-14H,3,8-10,15-21H2,1-2H3,(H,30,36)
InChIKeyOCLIVVKGXAOVNC-UHFFFAOYSA-N
MW569.55 g/mol
LogP4.38
Rot. Bonds12

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

1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (PubChem CID 11570471) has the molecular formula C28H37BrN6O2 and a molecular weight of 569.55 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
PubChem CID11570471
Molecular FormulaC28H37BrN6O2
Molecular Weight569.55 g/mol
Exact Mass568.22
IUPAC Name1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br
InChIInChI=1S/C28H37BrN6O2/c1-3-10-25-27(31-32-35(25)21-22-11-4-5-12-23(22)29)28(36)30-15-8-9-16-33-17-19-34(20-18-33)24-13-6-7-14-26(24)37-2/h4-7,11-14H,3,8-10,15-21H2,1-2H3,(H,30,36)
InChIKeyOCLIVVKGXAOVNC-UHFFFAOYSA-N
XLogP4.38
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.55
LogP ≤ 54.38
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-[(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
1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11547151
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
1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
CID 11663604
1-[(4-methoxyphenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11670421
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
CID 11699516
1-benzyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
CID 11720119
6-(4-Fluorophenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4H,5H-[1,2,3]triazolo[1,5-A]pyrazin-4-one
CID 91891472
N-[4-[(E)-3-[1-[(4-bromophenyl)methyl]triazol-4-yl]prop-2-enoyl]phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 156021162
N-[1-(4-bromophenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
CID 172448823

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (CID 11570471) is 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The InChIKey is OCLIVVKGXAOVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O2/c1-3-10-25-27(31-32-35(25)21-22-11-4-5-12-23(22)29)28(36)30-15-8-9-16-33-17-19-34(20-18-33)24-13-6-7-14-26(24)37-2/h4-7,11-14H,3,8-10,15-21H2,1-2H3,(H,30,36).
What are the key properties of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide has a molecular weight of 569.55 g/mol, XLogP of 4.38, 12 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-propyltriazole-4-carboxamide is sourced from PubChem (CID 11570471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).