3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile

C11H14N4 — CID 134239726

IUPAC3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile
SMILESCC(C)N1NN(C)c2cc(C#N)ccc21
InChIInChI=1S/C11H14N4/c1-8(2)15-10-5-4-9(7-12)6-11(10)14(3)13-15/h4-6,8,13H,1-3H3
InChIKeyVYKYVPJCEIHHOI-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.64
Rot. Bonds1

About 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile

3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile (PubChem CID 134239726) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile
PubChem CID134239726
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile
SMILESCC(C)N1NN(C)c2cc(C#N)ccc21
InChIInChI=1S/C11H14N4/c1-8(2)15-10-5-4-9(7-12)6-11(10)14(3)13-15/h4-6,8,13H,1-3H3
InChIKeyVYKYVPJCEIHHOI-UHFFFAOYSA-N
XLogP1.64
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-methyl-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
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3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
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4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzonitrile
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(4-cyano-2-propan-2-ylphenyl)boronic acid
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4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
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4-(azetidin-3-yl)-1-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile?
The IUPAC name of 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile (CID 134239726) is 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile?
The canonical SMILES for 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile is CC(C)N1NN(C)c2cc(C#N)ccc21.
What is the InChIKey of 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile?
The InChIKey is VYKYVPJCEIHHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c1-8(2)15-10-5-4-9(7-12)6-11(10)14(3)13-15/h4-6,8,13H,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile?
3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-2H-benzotriazole-5-carbonitrile is sourced from PubChem (CID 134239726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).