3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole

C10H17N3 — CID 178023017

IUPAC3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole
SMILESC=CCC(C)(C)Cc1nncn1C
InChIInChI=1S/C10H17N3/c1-5-6-10(2,3)7-9-12-11-8-13(9)4/h5,8H,1,6-7H2,2-4H3
InChIKeyGCXKYQPZSSCDAG-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.96
Rot. Bonds4

About 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole

3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole (PubChem CID 178023017) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole
PubChem CID178023017
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole
SMILESC=CCC(C)(C)Cc1nncn1C
InChIInChI=1S/C10H17N3/c1-5-6-10(2,3)7-9-12-11-8-13(9)4/h5,8H,1,6-7H2,2-4H3
InChIKeyGCXKYQPZSSCDAG-UHFFFAOYSA-N
XLogP1.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.96
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

3-Allyl-4-methyl-1,2,4-triazole
CID 129875053
3-Tert-butyl-4-methyl-5-pent-4-enyl-1,2,4-triazole
CID 57691877
5-But-3-enyl-1,3,4-trimethyl-1,2,4-triazol-4-ium
CID 58997902
4-Methyl-3-pent-3-enyl-1,2,4-triazole
CID 69341903
6,8,8-Trimethyl-7,9-dihydro-[1,2,4]triazolo[4,3-a]azepine
CID 91340879
1-methyl-3-[(Z)-2-methyl-3-methylidenenon-7-en-2-yl]-1,2,4-triazole
CID 129141271
3-(3,3-Dimethylbutyl)-4-methyl-1,2,4-triazole
CID 130484141
3-(4,4-Dimethylpentyl)-4-methyl-1,2,4-triazole
CID 141672449
Ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole
CID 143209033
4-Methyl-3-(2-methylpentan-2-yl)-1,2,4-triazole
CID 154985690
4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
CID 170732282
2-Methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine
CID 102640312

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole (CID 178023017) is 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole is C=CCC(C)(C)Cc1nncn1C.
What is the InChIKey of 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole?
The InChIKey is GCXKYQPZSSCDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-5-6-10(2,3)7-9-12-11-8-13(9)4/h5,8H,1,6-7H2,2-4H3.
What are the key properties of 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole?
3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole has a molecular weight of 179.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpent-4-enyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 178023017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).