3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride

C16H21BrClN5O — CID 119769691

IUPAC3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)NCc2nc(-c3ccc(Br)cc3)n[nH]2)C1
InChIInChI=1S/C16H20BrN5O.ClH/c17-12-6-4-10(5-7-12)15-20-14(21-22-15)9-19-16(23)11-2-1-3-13(18)8-11;/h4-7,11,13H,1-3,8-9,18H2,(H,19,23)(H,20,21,22);1H
InChIKeyYRMWRMNDNGZEQT-UHFFFAOYSA-N
MW414.74 g/mol
LogP2.79
Rot. Bonds4

About 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119769691) has the molecular formula C16H21BrClN5O and a molecular weight of 414.74 g/mol. Its IUPAC name is 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119769691
Molecular FormulaC16H21BrClN5O
Molecular Weight414.74 g/mol
Exact Mass413.06
IUPAC Name3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)NCc2nc(-c3ccc(Br)cc3)n[nH]2)C1
InChIInChI=1S/C16H20BrN5O.ClH/c17-12-6-4-10(5-7-12)15-20-14(21-22-15)9-19-16(23)11-2-1-3-13(18)8-11;/h4-7,11,13H,1-3,8-9,18H2,(H,19,23)(H,20,21,22);1H
InChIKeyYRMWRMNDNGZEQT-UHFFFAOYSA-N
XLogP2.79
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
CID 119315545
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 119315533
trans-(1S,3S)-3-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 91776859
3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
3-amino-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119778405
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide
CID 66030877
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119776095
3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119731570

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride (CID 119769691) is 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NC1CCCC(C(=O)NCc2nc(-c3ccc(Br)cc3)n[nH]2)C1.
What is the InChIKey of 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is YRMWRMNDNGZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O.ClH/c17-12-6-4-10(5-7-12)15-20-14(21-22-15)9-19-16(23)11-2-1-3-13(18)8-11;/h4-7,11,13H,1-3,8-9,18H2,(H,19,23)(H,20,21,22);1H.
What are the key properties of 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 414.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119769691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).