1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile

C10H6BrFN4 — CID 47295802

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H6BrFN4/c11-8-3-7(1-2-9(8)12)5-16-6-14-10(4-13)15-16/h1-3,6H,5H2
InChIKeyAQIGNCLWXDMIQH-UHFFFAOYSA-N
MW281.09 g/mol
LogP2.10
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47295802) has the molecular formula C10H6BrFN4 and a molecular weight of 281.09 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47295802
Molecular FormulaC10H6BrFN4
Molecular Weight281.09 g/mol
Exact Mass279.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H6BrFN4/c11-8-3-7(1-2-9(8)12)5-16-6-14-10(4-13)15-16/h1-3,6H,5H2
InChIKeyAQIGNCLWXDMIQH-UHFFFAOYSA-N
XLogP2.10
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile 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

1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595486
1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47044678
1-[(4-bromo-3-fluorophenyl)methyl]-1,2,4-triazol-3-amine
CID 165479866
1-[(5-chlorothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 131071014
3-bromo-4-[(3-cyano-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774845
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile
CID 60709671
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
CID 107919238
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 63339610
[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82924780
1-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
CID 139532794

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile (CID 47295802) is 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is AQIGNCLWXDMIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN4/c11-8-3-7(1-2-9(8)12)5-16-6-14-10(4-13)15-16/h1-3,6H,5H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 281.09 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47295802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).