5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole

C16H31N3 — CID 59827218

IUPAC5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole
SMILESCC(C)CCCCCC1=NN=NC1CCCC(C)C
InChIInChI=1S/C16H31N3/c1-13(2)9-6-5-7-11-15-16(18-19-17-15)12-8-10-14(3)4/h13-14,16H,5-12H2,1-4H3
InChIKeyFMCXALSJCGEAQG-UHFFFAOYSA-N
MW265.44 g/mol
LogP5.61
Rot. Bonds10

About 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole

5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole (PubChem CID 59827218) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole.

Molecular Properties

Compound Name5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole
PubChem CID59827218
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole
SMILESCC(C)CCCCCC1=NN=NC1CCCC(C)C
InChIInChI=1S/C16H31N3/c1-13(2)9-6-5-7-11-15-16(18-19-17-15)12-8-10-14(3)4/h13-14,16H,5-12H2,1-4H3
InChIKeyFMCXALSJCGEAQG-UHFFFAOYSA-N
XLogP5.61
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutyl)-3-(8-methylnonyl)-3H-pyrazole
CID 134313929
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
4-(5-methylhexyl)-3-(2-methylpropyl)-3H-pyrazole
CID 155643544
6-methylheptyl-λ2-stannane
CID 175215525
3-(3-methylbutyl)-4-(4-methylpentyl)-3H-pyrazole
CID 155337182
2,6-bis(6-methylheptyl)phenol
CID 14252215
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
2-(10-methylundecyl)pyrimidin-4-amine
CID 58722363
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole?
The IUPAC name of 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole (CID 59827218) is 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole.
What is the SMILES notation for 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole?
The canonical SMILES for 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole is CC(C)CCCCCC1=NN=NC1CCCC(C)C.
What is the InChIKey of 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole?
The InChIKey is FMCXALSJCGEAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13(2)9-6-5-7-11-15-16(18-19-17-15)12-8-10-14(3)4/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole?
5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole has a molecular weight of 265.44 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylheptyl)-4-(4-methylpentyl)-4H-triazole is sourced from PubChem (CID 59827218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).