3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane

C9H17N3 — CID 143209078

IUPAC3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane
SMILESC=CCn1c(C)nnc1C.CC
InChIInChI=1S/C7H11N3.C2H6/c1-4-5-10-6(2)8-9-7(10)3;1-2/h4H,1,5H2,2-3H3;1-2H3
InChIKeyJEMAOPPQRBFGAG-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.11
Rot. Bonds2

About 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane

3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane (PubChem CID 143209078) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane
PubChem CID143209078
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane
SMILESC=CCn1c(C)nnc1C.CC
InChIInChI=1S/C7H11N3.C2H6/c1-4-5-10-6(2)8-9-7(10)3;1-2/h4H,1,5H2,2-3H3;1-2H3
InChIKeyJEMAOPPQRBFGAG-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane with MolForge

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

Launch Full Analysis

Related Compounds

1,5-Dimethyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 14495490
4-Prop-2-enyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811636
4-Butyl-3,5-dimethyl-1,2,4-triazole
CID 20305067
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
3-propan-2-yl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 58783642
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
1,5-Dimethyl-4-(3-methylbut-2-enyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997932
3-Methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59451901
3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 59825824
3,4-Bis(prop-2-enyl)-1,2,4-triazole
CID 67685086
3,4,5-Tris(prop-2-enyl)-1,2,4-triazole
CID 67831923
1,3,4,5-Tetrakis(prop-2-enyl)-1,2,4-triazol-4-ium iodide
CID 67831971

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane?
The IUPAC name of 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane (CID 143209078) is 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane.
What is the SMILES notation for 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane?
The canonical SMILES for 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane is C=CCn1c(C)nnc1C.CC.
What is the InChIKey of 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane?
The InChIKey is JEMAOPPQRBFGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3.C2H6/c1-4-5-10-6(2)8-9-7(10)3;1-2/h4H,1,5H2,2-3H3;1-2H3.
What are the key properties of 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane?
3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane has a molecular weight of 167.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-prop-2-enyl-1,2,4-triazole;ethane is sourced from PubChem (CID 143209078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).