4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole

C13H21N3 — CID 170732282

IUPAC4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
SMILESC=CC(=C)[C@H](c1nncn1C)C(C)CCC
InChIInChI=1S/C13H21N3/c1-6-8-11(4)12(10(3)7-2)13-15-14-9-16(13)5/h7,9,11-12H,2-3,6,8H2,1,4-5H3/t11?,12-/m0/s1
InChIKeyASQWNBSIBKFAOB-KIYNQFGBSA-N
MW219.33 g/mol
LogP3.08
Rot. Bonds6

About 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole

4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole (PubChem CID 170732282) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
PubChem CID170732282
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
SMILESC=CC(=C)[C@H](c1nncn1C)C(C)CCC
InChIInChI=1S/C13H21N3/c1-6-8-11(4)12(10(3)7-2)13-15-14-9-16(13)5/h7,9,11-12H,2-3,6,8H2,1,4-5H3/t11?,12-/m0/s1
InChIKeyASQWNBSIBKFAOB-KIYNQFGBSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole 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

3-Heptan-4-yl-4-methyl-1,2,4-triazole
CID 82994840
3-(3,4-Dimethylpentyl)-4-methyl-1,2,4-triazole
CID 138656366
Ethane;6-propan-2-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 164555160
6-Propan-2-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 164555161
3-(2,2-Dimethylpent-4-enyl)-4-methyl-1,2,4-triazole
CID 178023017
CID 178023089
CID 178023089
1-[(2,6-Dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 91662171
1-[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 99790046
1-[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 99790047
1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 99790048
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 99790049
1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858004

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole (CID 170732282) is 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole is C=CC(=C)[C@H](c1nncn1C)C(C)CCC.
What is the InChIKey of 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole?
The InChIKey is ASQWNBSIBKFAOB-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H21N3/c1-6-8-11(4)12(10(3)7-2)13-15-14-9-16(13)5/h7,9,11-12H,2-3,6,8H2,1,4-5H3/t11?,12-/m0/s1.
What are the key properties of 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole?
4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole has a molecular weight of 219.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole is sourced from PubChem (CID 170732282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).