3-butan-2-ylbenzotriazole-5-carbonitrile

C11H12N4 — CID 134239510

IUPAC3-butan-2-ylbenzotriazole-5-carbonitrile
SMILESCCC(C)n1nnc2ccc(C#N)cc21
InChIInChI=1S/C11H12N4/c1-3-8(2)15-11-6-9(7-12)4-5-10(11)13-14-15/h4-6,8H,3H2,1-2H3
InChIKeyZAYAXAQPKXCXOD-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.27
Rot. Bonds2

About 3-butan-2-ylbenzotriazole-5-carbonitrile

3-butan-2-ylbenzotriazole-5-carbonitrile (PubChem CID 134239510) has the molecular formula C11H12N4 and a molecular weight of 200.25 g/mol. Its IUPAC name is 3-butan-2-ylbenzotriazole-5-carbonitrile.

Molecular Properties

Compound Name3-butan-2-ylbenzotriazole-5-carbonitrile
PubChem CID134239510
Molecular FormulaC11H12N4
Molecular Weight200.25 g/mol
Exact Mass200.11
IUPAC Name3-butan-2-ylbenzotriazole-5-carbonitrile
SMILESCCC(C)n1nnc2ccc(C#N)cc21
InChIInChI=1S/C11H12N4/c1-3-8(2)15-11-6-9(7-12)4-5-10(11)13-14-15/h4-6,8H,3H2,1-2H3
InChIKeyZAYAXAQPKXCXOD-UHFFFAOYSA-N
XLogP2.27
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
1-butan-2-yl-5-methylbenzotriazole
CID 134239580
1-butan-2-ylbenzotriazol-5-amine
CID 134294822
3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
CID 131420579
3-prop-2-enylbenzotriazole-5-carbonitrile
CID 134298460
2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
4-[benzotriazol-1-yl(phenyl)methyl]benzonitrile
CID 3409911
2-amino-3-(2-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 113444535
2-(chloromethyl)-3-heptan-2-ylbenzimidazole-5-carbonitrile
CID 104715530
2-amino-3-hexan-3-ylbenzimidazole-5-carbonitrile
CID 104714989
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
N-[2-(benzotriazol-1-yl)propyl]pentan-3-amine
CID 62561970

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylbenzotriazole-5-carbonitrile?
The IUPAC name of 3-butan-2-ylbenzotriazole-5-carbonitrile (CID 134239510) is 3-butan-2-ylbenzotriazole-5-carbonitrile.
What is the SMILES notation for 3-butan-2-ylbenzotriazole-5-carbonitrile?
The canonical SMILES for 3-butan-2-ylbenzotriazole-5-carbonitrile is CCC(C)n1nnc2ccc(C#N)cc21.
What is the InChIKey of 3-butan-2-ylbenzotriazole-5-carbonitrile?
The InChIKey is ZAYAXAQPKXCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c1-3-8(2)15-11-6-9(7-12)4-5-10(11)13-14-15/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-butan-2-ylbenzotriazole-5-carbonitrile?
3-butan-2-ylbenzotriazole-5-carbonitrile has a molecular weight of 200.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylbenzotriazole-5-carbonitrile is sourced from PubChem (CID 134239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).