1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile

C12H18N4O — CID 82208236

IUPAC1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESCC(C)CCn1nnc(C#N)c1C1CCCO1
InChIInChI=1S/C12H18N4O/c1-9(2)5-6-16-12(10(8-13)14-15-16)11-4-3-7-17-11/h9,11H,3-7H2,1-2H3
InChIKeyDESITWZHLJUYCE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.05
Rot. Bonds4

About 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile

1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile (PubChem CID 82208236) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
PubChem CID82208236
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESCC(C)CCn1nnc(C#N)c1C1CCCO1
InChIInChI=1S/C12H18N4O/c1-9(2)5-6-16-12(10(8-13)14-15-16)11-4-3-7-17-11/h9,11H,3-7H2,1-2H3
InChIKeyDESITWZHLJUYCE-UHFFFAOYSA-N
XLogP2.05
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82207234
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82208161
1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82203405
5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile
CID 82208369
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82199653
1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82200758
[1-butyl-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82205498
1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82195385
1-butyl-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82205221
5-(oxolan-2-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 82210994
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile (CID 82208236) is 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile is CC(C)CCn1nnc(C#N)c1C1CCCO1.
What is the InChIKey of 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The InChIKey is DESITWZHLJUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(2)5-6-16-12(10(8-13)14-15-16)11-4-3-7-17-11/h9,11H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82208236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).