5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile

C10H7BrN4 — CID 82207681

IUPAC5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1-c1cccc(Br)c1
InChIInChI=1S/C10H7BrN4/c1-15-10(9(6-12)13-14-15)7-3-2-4-8(11)5-7/h2-5H,1H3
InChIKeyGNEOOODLNYUYSE-UHFFFAOYSA-N
MW263.10 g/mol
LogP2.12
Rot. Bonds1

About 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile

5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile (PubChem CID 82207681) has the molecular formula C10H7BrN4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
PubChem CID82207681
Molecular FormulaC10H7BrN4
Molecular Weight263.10 g/mol
Exact Mass261.99
IUPAC Name5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1-c1cccc(Br)c1
InChIInChI=1S/C10H7BrN4/c1-15-10(9(6-12)13-14-15)7-3-2-4-8(11)5-7/h2-5H,1H3
InChIKeyGNEOOODLNYUYSE-UHFFFAOYSA-N
XLogP2.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-bromophenyl)-1-methyltriazole-4-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

5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207678
[5-(3-bromophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207882
5-(3-bromophenyl)-1-methyltetrazole
CID 66904947
5,6-bis(3-bromophenyl)-3-chloropyrazine-2-carbonitrile
CID 132588492
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
2-[5-(3-bromophenyl)-4-formyltriazol-1-yl]acetonitrile
CID 82206452
2-[5-(3-bromophenyl)tetrazol-2-yl]acetonitrile
CID 15984034
3-(5-bromo-3-methyltriazol-4-yl)benzaldehyde
CID 106463235

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile?
The IUPAC name of 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile (CID 82207681) is 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile?
The canonical SMILES for 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile is Cn1nnc(C#N)c1-c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile?
The InChIKey is GNEOOODLNYUYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4/c1-15-10(9(6-12)13-14-15)7-3-2-4-8(11)5-7/h2-5H,1H3.
What are the key properties of 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile?
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile has a molecular weight of 263.10 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile is sourced from PubChem (CID 82207681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).