5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile

C12H11BrN4 — CID 82206856

IUPAC5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1-c1ccccc1Br
InChIInChI=1S/C12H11BrN4/c1-8(2)17-12(11(7-14)15-16-17)9-5-3-4-6-10(9)13/h3-6,8H,1-2H3
InChIKeyPWXSXQTWQORLKG-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.16
Rot. Bonds2

About 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile

5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile (PubChem CID 82206856) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile
PubChem CID82206856
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1-c1ccccc1Br
InChIInChI=1S/C12H11BrN4/c1-8(2)17-12(11(7-14)15-16-17)9-5-3-4-6-10(9)13/h3-6,8H,1-2H3
InChIKeyPWXSXQTWQORLKG-UHFFFAOYSA-N
XLogP3.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207678
7-bromo-1-propan-2-ylbenzotriazole
CID 83681318
5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile
CID 82206183
5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile
CID 82206213
5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 94937979
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-butyl-1-propan-2-yltriazole-4-carbonitrile
CID 69381786
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile (CID 82206856) is 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile is CC(C)n1nnc(C#N)c1-c1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile?
The InChIKey is PWXSXQTWQORLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-8(2)17-12(11(7-14)15-16-17)9-5-3-4-6-10(9)13/h3-6,8H,1-2H3.
What are the key properties of 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile?
5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile has a molecular weight of 291.15 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 82206856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).