1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide

C27H33BrCl2N6O — CID 11628664

IUPAC1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1Br
InChIInChI=1S/C27H33BrCl2N6O/c1-2-8-24-26(32-33-36(24)19-20-9-3-4-10-21(20)28)27(37)31-13-5-6-14-34-15-17-35(18-16-34)23-12-7-11-22(29)25(23)30/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,37)
InChIKeyHITROYMWRSTYCO-UHFFFAOYSA-N
MW608.41 g/mol
LogP5.68
Rot. Bonds11

About 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide

1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (PubChem CID 11628664) has the molecular formula C27H33BrCl2N6O and a molecular weight of 608.41 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
PubChem CID11628664
Molecular FormulaC27H33BrCl2N6O
Molecular Weight608.41 g/mol
Exact Mass606.13
IUPAC Name1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1Br
InChIInChI=1S/C27H33BrCl2N6O/c1-2-8-24-26(32-33-36(24)19-20-9-3-4-10-21(20)28)27(37)31-13-5-6-14-34-15-17-35(18-16-34)23-12-7-11-22(29)25(23)30/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,37)
InChIKeyHITROYMWRSTYCO-UHFFFAOYSA-N
XLogP5.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.41
LogP ≤ 55.68
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-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-5-methyltriazole-4-carboxamide
CID 11540842
N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 11512263
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane
CID 143050992
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
CID 11028157
4-tert-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-5-propyl-1,3-oxazole-2-carboxamide
CID 66575750
4-tert-butyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-propyl-1,3-oxazole-5-carboxamide
CID 142710309
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10873956
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide
CID 54576142
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride
CID 54576140
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide (CID 11628664) is 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
The InChIKey is HITROYMWRSTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrCl2N6O/c1-2-8-24-26(32-33-36(24)19-20-9-3-4-10-21(20)28)27(37)31-13-5-6-14-34-15-17-35(18-16-34)23-12-7-11-22(29)25(23)30/h3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,37).
What are the key properties of 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide?
1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide has a molecular weight of 608.41 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 11628664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).