N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide

C12H10BrFN4O — CID 104780416

IUPACN-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C12H10BrFN4O/c13-8-5-7(3-4-9(8)14)15-12(19)11-16-10(17-18-11)6-1-2-6/h3-6H,1-2H2,(H,15,19)(H,16,17,18)
InChIKeyLBRYXWAILGRBTI-UHFFFAOYSA-N
MW325.14 g/mol
LogP2.84
Rot. Bonds3

About N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide

N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 104780416) has the molecular formula C12H10BrFN4O and a molecular weight of 325.14 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID104780416
Molecular FormulaC12H10BrFN4O
Molecular Weight325.14 g/mol
Exact Mass324.00
IUPAC NameN-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1n[nH]c(C2CC2)n1
InChIInChI=1S/C12H10BrFN4O/c13-8-5-7(3-4-9(8)14)15-12(19)11-16-10(17-18-11)6-1-2-6/h3-6H,1-2H2,(H,15,19)(H,16,17,18)
InChIKeyLBRYXWAILGRBTI-UHFFFAOYSA-N
XLogP2.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide (CID 104780416) is N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(F)c(Br)c1)c1n[nH]c(C2CC2)n1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LBRYXWAILGRBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O/c13-8-5-7(3-4-9(8)14)15-12(19)11-16-10(17-18-11)6-1-2-6/h3-6H,1-2H2,(H,15,19)(H,16,17,18).
What are the key properties of N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide?
N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 325.14 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 104780416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).