2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile

C9H16N4 — CID 87804498

IUPAC2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
SMILESCCCC1N(C#N)C=NN1C(C)C
InChIInChI=1S/C9H16N4/c1-4-5-9-12(6-10)7-11-13(9)8(2)3/h7-9H,4-5H2,1-3H3
InChIKeyBUWJKDGMQDOHJC-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.56
Rot. Bonds3

About 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile

2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87804498) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87804498
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
SMILESCCCC1N(C#N)C=NN1C(C)C
InChIInChI=1S/C9H16N4/c1-4-5-9-12(6-10)7-11-13(9)8(2)3/h7-9H,4-5H2,1-3H3
InChIKeyBUWJKDGMQDOHJC-UHFFFAOYSA-N
XLogP1.56
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile (CID 87804498) is 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile is CCCC1N(C#N)C=NN1C(C)C.
What is the InChIKey of 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is BUWJKDGMQDOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-5-9-12(6-10)7-11-13(9)8(2)3/h7-9H,4-5H2,1-3H3.
What are the key properties of 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile?
2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).