4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole

C13H23N3 — CID 130446232

IUPAC4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
SMILESC/C=C/CCn1cc(CCCC(C)C)nn1
InChIInChI=1S/C13H23N3/c1-4-5-6-10-16-11-13(14-15-16)9-7-8-12(2)3/h4-5,11-12H,6-10H2,1-3H3/b5-4+
InChIKeyDJTCGRYGPQTWPU-SNAWJCMRSA-N
MW221.35 g/mol
LogP3.22
Rot. Bonds7

About 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole

4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole (PubChem CID 130446232) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole.

Molecular Properties

Compound Name4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
PubChem CID130446232
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
SMILESC/C=C/CCn1cc(CCCC(C)C)nn1
InChIInChI=1S/C13H23N3/c1-4-5-6-10-16-11-13(14-15-16)9-7-8-12(2)3/h4-5,11-12H,6-10H2,1-3H3/b5-4+
InChIKeyDJTCGRYGPQTWPU-SNAWJCMRSA-N
XLogP3.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.22
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

4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
1,4-bis(5-methylhexyl)triazole;1,5-bis(5-methylhexyl)triazole;bis(1-(6-methylheptyl)-5-(5-methylhexyl)triazole);5-(6-methylheptyl)-1-(5-methylhexyl)triazole;bis(1-(6-methylheptyl)-4-(4-methylpentyl)triazole)
CID 159671207
1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
CID 178008150
1,4-bis(5-methylhexyl)triazole;4-(3-methylbutyl)-1-(7-methyloctyl)triazole;bis(1-(6-methylheptyl)-5-(5-methylhexyl)triazole);bis(5-(6-methylheptyl)-1-(5-methylhexyl)triazole);bis(1-(6-methylheptyl)-4-(4-methylpentyl)triazole)
CID 161018861
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)
CID 159223530
1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)
CID 157306003

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole?
The IUPAC name of 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole (CID 130446232) is 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole.
What is the SMILES notation for 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole?
The canonical SMILES for 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole is C/C=C/CCn1cc(CCCC(C)C)nn1.
What is the InChIKey of 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole?
The InChIKey is DJTCGRYGPQTWPU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-5-6-10-16-11-13(14-15-16)9-7-8-12(2)3/h4-5,11-12H,6-10H2,1-3H3/b5-4+.
What are the key properties of 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole?
4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole has a molecular weight of 221.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole is sourced from PubChem (CID 130446232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).