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

C16H21BrClN5O — CID 119509493

IUPAC1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.Cl
InChIInChI=1S/C16H20BrN5O.ClH/c1-2-18-9-10-19-16(23)14-15(11-3-4-11)22(21-20-14)13-7-5-12(17)6-8-13;/h5-8,11,18H,2-4,9-10H2,1H3,(H,19,23);1H
InChIKeyHOVMPGYZENNJPN-UHFFFAOYSA-N
MW414.74 g/mol
LogP2.67
Rot. Bonds7

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

1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119509493) has the molecular formula C16H21BrClN5O and a molecular weight of 414.74 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride
PubChem CID119509493
Molecular FormulaC16H21BrClN5O
Molecular Weight414.74 g/mol
Exact Mass413.06
IUPAC Name1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.Cl
InChIInChI=1S/C16H20BrN5O.ClH/c1-2-18-9-10-19-16(23)14-15(11-3-4-11)22(21-20-14)13-7-5-12(17)6-8-13;/h5-8,11,18H,2-4,9-10H2,1H3,(H,19,23);1H
InChIKeyHOVMPGYZENNJPN-UHFFFAOYSA-N
XLogP2.67
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 52.67
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
CID 119509494
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119504331
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
5-cyclopropyl-1-(4-propylphenyl)triazole-4-carboxylic acid
CID 43325185
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-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86874598
5-cyclopropyl-N-[4-(dipropylcarbamoyl)phenyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86874499

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride (CID 119509493) is 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride is CCNCCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1.Cl.
What is the InChIKey of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is HOVMPGYZENNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O.ClH/c1-2-18-9-10-19-16(23)14-15(11-3-4-11)22(21-20-14)13-7-5-12(17)6-8-13;/h5-8,11,18H,2-4,9-10H2,1H3,(H,19,23);1H.
What are the key properties of 1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride?
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 414.74 g/mol, XLogP of 2.67, 7 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-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119509493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).