3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole

C9H15N3 — CID 130736693

IUPAC3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole
SMILESC=C(C)CCn1nc(C)nc1C
InChIInChI=1S/C9H15N3/c1-7(2)5-6-12-9(4)10-8(3)11-12/h1,5-6H2,2-4H3
InChIKeyYVYZFMDVIMHQAQ-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.86
Rot. Bonds3

About 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole

3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole (PubChem CID 130736693) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole
PubChem CID130736693
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole
SMILESC=C(C)CCn1nc(C)nc1C
InChIInChI=1S/C9H15N3/c1-7(2)5-6-12-9(4)10-8(3)11-12/h1,5-6H2,2-4H3
InChIKeyYVYZFMDVIMHQAQ-UHFFFAOYSA-N
XLogP1.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Fluorobutyl)-3,5-dimethyl-1,2,4-triazole
CID 130703061
1-(Difluoromethyl)-3-(2-methylprop-2-enyl)-1,2,4-triazole
CID 178009620
3,5-Dimethyl-1-propyl-1,2,4-triazole
CID 12530782
1-Butyl-3,5-dimethyl-1,2,4-triazole
CID 20305069
1-Ethyl-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 58204298
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
2-Pentyl-5-prop-2-enyl-1,2,4-triazole-3-carbonitrile
CID 67753983
1,3,5-Triethyl-1,2,4-triazole
CID 68193163
3,5-Bis(but-3-enyl)-1-methyl-1,2,4-triazole
CID 70275704
1-But-2-enyl-3,5-dimethyl-1,2,4-triazole
CID 91278220
3,5-Dimethyl-1-(3-methylbutyl)-1,2,4-triazole
CID 118203039
5-Buta-1,3-dien-2-yl-1-methyl-3-propyl-1,2,4-triazole
CID 126581046

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole (CID 130736693) is 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole is C=C(C)CCn1nc(C)nc1C.
What is the InChIKey of 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole?
The InChIKey is YVYZFMDVIMHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7(2)5-6-12-9(4)10-8(3)11-12/h1,5-6H2,2-4H3.
What are the key properties of 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole?
3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole has a molecular weight of 165.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole is sourced from PubChem (CID 130736693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).