1,4-dimethyl-3-prop-1-ynyl-2H-triazole

C7H11N3 — CID 90401983

IUPAC1,4-dimethyl-3-prop-1-ynyl-2H-triazole
SMILESCC#CN1NN(C)C=C1C
InChIInChI=1S/C7H11N3/c1-4-5-10-7(2)6-9(3)8-10/h6,8H,1-3H3
InChIKeyQEFAMOZSBJIMFT-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.50
Rot. Bonds

About 1,4-dimethyl-3-prop-1-ynyl-2H-triazole

1,4-dimethyl-3-prop-1-ynyl-2H-triazole (PubChem CID 90401983) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 1,4-dimethyl-3-prop-1-ynyl-2H-triazole.

Molecular Properties

Compound Name1,4-dimethyl-3-prop-1-ynyl-2H-triazole
PubChem CID90401983
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name1,4-dimethyl-3-prop-1-ynyl-2H-triazole
SMILESCC#CN1NN(C)C=C1C
InChIInChI=1S/C7H11N3/c1-4-5-10-7(2)6-9(3)8-10/h6,8H,1-3H3
InChIKeyQEFAMOZSBJIMFT-UHFFFAOYSA-N
XLogP0.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-3-prop-1-ynyl-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-prop-1-ynyl-2H-triazole?
The IUPAC name of 1,4-dimethyl-3-prop-1-ynyl-2H-triazole (CID 90401983) is 1,4-dimethyl-3-prop-1-ynyl-2H-triazole.
What is the SMILES notation for 1,4-dimethyl-3-prop-1-ynyl-2H-triazole?
The canonical SMILES for 1,4-dimethyl-3-prop-1-ynyl-2H-triazole is CC#CN1NN(C)C=C1C.
What is the InChIKey of 1,4-dimethyl-3-prop-1-ynyl-2H-triazole?
The InChIKey is QEFAMOZSBJIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-4-5-10-7(2)6-9(3)8-10/h6,8H,1-3H3.
What are the key properties of 1,4-dimethyl-3-prop-1-ynyl-2H-triazole?
1,4-dimethyl-3-prop-1-ynyl-2H-triazole has a molecular weight of 137.19 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-prop-1-ynyl-2H-triazole is sourced from PubChem (CID 90401983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).