5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide

C13H12BrN5O2 — CID 169403928

IUPAC5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide
SMILESN#CCCCOc1ccc(Br)cc1-c1n[nH]nc1C(N)=O
InChIInChI=1S/C13H12BrN5O2/c14-8-3-4-10(21-6-2-1-5-15)9(7-8)11-12(13(16)20)18-19-17-11/h3-4,7H,1-2,6H2,(H2,16,20)(H,17,18,19)
InChIKeyKXACTOXZUAJZNH-UHFFFAOYSA-N
MW350.18 g/mol
LogP2.02
Rot. Bonds6

About 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide

5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169403928) has the molecular formula C13H12BrN5O2 and a molecular weight of 350.18 g/mol. Its IUPAC name is 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide
PubChem CID169403928
Molecular FormulaC13H12BrN5O2
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Name5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide
SMILESN#CCCCOc1ccc(Br)cc1-c1n[nH]nc1C(N)=O
InChIInChI=1S/C13H12BrN5O2/c14-8-3-4-10(21-6-2-1-5-15)9(7-8)11-12(13(16)20)18-19-17-11/h3-4,7H,1-2,6H2,(H2,16,20)(H,17,18,19)
InChIKeyKXACTOXZUAJZNH-UHFFFAOYSA-N
XLogP2.02
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide 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

5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403937
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
4-(4-bromo-2-chlorophenoxy)butanenitrile
CID 43082909
2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394959
5-chloro-2-(3-cyanopropoxy)benzamide
CID 45257682
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
5-(5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402198
2-[[5-bromo-2-(3-cyanopropoxy)phenyl]methylideneamino]guanidine
CID 168592171
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394984
5-[5-bromo-2-hydroxy-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404776
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide (CID 169403928) is 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide is N#CCCCOc1ccc(Br)cc1-c1n[nH]nc1C(N)=O.
What is the InChIKey of 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is KXACTOXZUAJZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2/c14-8-3-4-10(21-6-2-1-5-15)9(7-8)11-12(13(16)20)18-19-17-11/h3-4,7H,1-2,6H2,(H2,16,20)(H,17,18,19).
What are the key properties of 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide?
5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 350.18 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).