5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile

C10H7BrN4 — CID 82207678

IUPAC5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1-c1ccccc1Br
InChIInChI=1S/C10H7BrN4/c1-15-10(9(6-12)13-14-15)7-4-2-3-5-8(7)11/h2-5H,1H3
InChIKeyXTTQFJWKTWLHNI-UHFFFAOYSA-N
MW263.10 g/mol
LogP2.12
Rot. Bonds1

About 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile

5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile (PubChem CID 82207678) has the molecular formula C10H7BrN4 and a molecular weight of 263.10 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile
PubChem CID82207678
Molecular FormulaC10H7BrN4
Molecular Weight263.10 g/mol
Exact Mass261.99
IUPAC Name5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile
SMILESCn1nnc(C#N)c1-c1ccccc1Br
InChIInChI=1S/C10H7BrN4/c1-15-10(9(6-12)13-14-15)7-4-2-3-5-8(7)11/h2-5H,1H3
InChIKeyXTTQFJWKTWLHNI-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

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Related Compounds

5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile
CID 82206856
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile
CID 82207738
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
CID 82206523
5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 94935754
5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
CID 94943947
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile
CID 164807046
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile?
The IUPAC name of 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile (CID 82207678) is 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile?
The canonical SMILES for 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile is Cn1nnc(C#N)c1-c1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile?
The InChIKey is XTTQFJWKTWLHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4/c1-15-10(9(6-12)13-14-15)7-4-2-3-5-8(7)11/h2-5H,1H3.
What are the key properties of 5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile?
5-(2-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-(2-bromophenyl)-1-methyltriazole-4-carbonitrile is sourced from PubChem (CID 82207678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).