2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine

C9H16N4 — CID 123932053

IUPAC2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine
SMILES[H]/N=C/C(C)c1nc(C)nn1C(C)C
InChIInChI=1S/C9H16N4/c1-6(2)13-9(7(3)5-10)11-8(4)12-13/h5-7,10H,1-4H3/b10-5+
InChIKeyOVQOWQLQGTZFLO-BJMVGYQFSA-N
MW180.25 g/mol
LogP1.92
Rot. Bonds3

About 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine

2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine (PubChem CID 123932053) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine
PubChem CID123932053
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine
SMILES[H]/N=C/C(C)c1nc(C)nn1C(C)C
InChIInChI=1S/C9H16N4/c1-6(2)13-9(7(3)5-10)11-8(4)12-13/h5-7,10H,1-4H3/b10-5+
InChIKeyOVQOWQLQGTZFLO-BJMVGYQFSA-N
XLogP1.92
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine?
The IUPAC name of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine (CID 123932053) is 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine.
What is the SMILES notation for 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine?
The canonical SMILES for 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine is [H]/N=C/C(C)c1nc(C)nn1C(C)C.
What is the InChIKey of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine?
The InChIKey is OVQOWQLQGTZFLO-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H16N4/c1-6(2)13-9(7(3)5-10)11-8(4)12-13/h5-7,10H,1-4H3/b10-5+.
What are the key properties of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine?
2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine has a molecular weight of 180.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-imine is sourced from PubChem (CID 123932053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).