3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole

C15H27N3 — CID 144615109

IUPAC3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole
SMILESC=CCCc1nnc(CCC(C)CC)n1C(C)C
InChIInChI=1S/C15H27N3/c1-6-8-9-14-16-17-15(18(14)12(3)4)11-10-13(5)7-2/h6,12-13H,1,7-11H2,2-5H3
InChIKeyOTUSUOJJZQIADZ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.96
Rot. Bonds8

About 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole

3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 144615109) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID144615109
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole
SMILESC=CCCc1nnc(CCC(C)CC)n1C(C)C
InChIInChI=1S/C15H27N3/c1-6-8-9-14-16-17-15(18(14)12(3)4)11-10-13(5)7-2/h6,12-13H,1,7-11H2,2-5H3
InChIKeyOTUSUOJJZQIADZ-UHFFFAOYSA-N
XLogP3.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.96
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-Tert-butyl-4-methyl-5-pent-4-enyl-1,2,4-triazole
CID 57691877
3-heptan-4-yl-4-methyl-5-[(Z)-3-methylbut-1-enyl]-1,2,4-triazole
CID 130374412
3-But-3-enyl-4-ethyl-5-methyl-1,2,4-triazole
CID 141179558
6-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-quinoline
CID 142140840
Ethane;3-hexa-4,5-dienyl-4,5-dimethyl-1,2,4-triazole
CID 143209033
3-hexan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1,2,4-triazole
CID 167258040
4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
CID 170732282
4-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-3-[(Z)-4-[(1S)-2-methylcyclopropyl]but-3-enyl]-5-[(3Z,5Z)-octa-3,5-dienyl]-1,2,4-triazole
CID 174066094
3-Chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 63926964
3-Chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole
CID 63927162
3-Chloro-5-ethyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
CID 63927365
3-Chloro-5-methyl-4-(4-methylhexan-2-yl)-1,2,4-triazole
CID 65516170

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole (CID 144615109) is 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole is C=CCCc1nnc(CCC(C)CC)n1C(C)C.
What is the InChIKey of 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is OTUSUOJJZQIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-6-8-9-14-16-17-15(18(14)12(3)4)11-10-13(5)7-2/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole?
3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 249.40 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5-(3-methylpentyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 144615109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).