1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride

C15H19BrClN5O — CID 119504331

IUPAC1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.Cl
InChIInChI=1S/C15H18BrN5O.ClH/c1-17-8-9-18-15(22)13-14(10-2-3-10)21(20-19-13)12-6-4-11(16)5-7-12;/h4-7,10,17H,2-3,8-9H2,1H3,(H,18,22);1H
InChIKeyBQAIODOAPDCOKG-UHFFFAOYSA-N
MW400.71 g/mol
LogP2.28
Rot. Bonds6

About 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride

1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119504331) has the molecular formula C15H19BrClN5O and a molecular weight of 400.71 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
PubChem CID119504331
Molecular FormulaC15H19BrClN5O
Molecular Weight400.71 g/mol
Exact Mass399.05
IUPAC Name1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.Cl
InChIInChI=1S/C15H18BrN5O.ClH/c1-17-8-9-18-15(22)13-14(10-2-3-10)21(20-19-13)12-6-4-11(16)5-7-12;/h4-7,10,17H,2-3,8-9H2,1H3,(H,18,22);1H
InChIKeyBQAIODOAPDCOKG-UHFFFAOYSA-N
XLogP2.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.71
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119509493
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide
CID 119509494
3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]butanoic acid
CID 119221057
1-(4-bromophenyl)-5-cyclopropyl-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119514720
5-cyclopropyl-1-(4-fluorophenyl)-N-(2-sulfamoylethyl)triazole-4-carboxamide
CID 51130190
1-(4-bromophenyl)-5-cyclopropyl-N-(4,5-dihydro-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 52814311
N-(2-cycloheptyloxyethyl)-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86972051
[1-(4-bromophenyl)-5-cyclopropyltriazol-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 56519274
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86874598
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
5-cyclopropyl-1-(4-fluorophenyl)-N-[2-(oxolan-3-ylmethoxy)ethyl]triazole-4-carboxamide
CID 75463024

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride (CID 119504331) is 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride is CNCCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.Cl.
What is the InChIKey of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is BQAIODOAPDCOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O.ClH/c1-17-8-9-18-15(22)13-14(10-2-3-10)21(20-19-13)12-6-4-11(16)5-7-12;/h4-7,10,17H,2-3,8-9H2,1H3,(H,18,22);1H.
What are the key properties of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride?
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 400.71 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119504331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).