3-ethyl-5-propan-2-yltriazole-4-carbonitrile

C8H12N4 — CID 69383690

IUPAC3-ethyl-5-propan-2-yltriazole-4-carbonitrile
SMILESCCn1nnc(C(C)C)c1C#N
InChIInChI=1S/C8H12N4/c1-4-12-7(5-9)8(6(2)3)10-11-12/h6H,4H2,1-3H3
InChIKeyCOCVCLGUCVBTKF-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.29
Rot. Bonds2

About 3-ethyl-5-propan-2-yltriazole-4-carbonitrile

3-ethyl-5-propan-2-yltriazole-4-carbonitrile (PubChem CID 69383690) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-ethyl-5-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-propan-2-yltriazole-4-carbonitrile
PubChem CID69383690
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name3-ethyl-5-propan-2-yltriazole-4-carbonitrile
SMILESCCn1nnc(C(C)C)c1C#N
InChIInChI=1S/C8H12N4/c1-4-12-7(5-9)8(6(2)3)10-11-12/h6H,4H2,1-3H3
InChIKeyCOCVCLGUCVBTKF-UHFFFAOYSA-N
XLogP1.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 3-ethyl-5-propan-2-yltriazole-4-carbonitrile (CID 69383690) is 3-ethyl-5-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-5-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-5-propan-2-yltriazole-4-carbonitrile is CCn1nnc(C(C)C)c1C#N.
What is the InChIKey of 3-ethyl-5-propan-2-yltriazole-4-carbonitrile?
The InChIKey is COCVCLGUCVBTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-4-12-7(5-9)8(6(2)3)10-11-12/h6H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-propan-2-yltriazole-4-carbonitrile?
3-ethyl-5-propan-2-yltriazole-4-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 69383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).