1-heptyl-4-(3-methylbutyl)triazole

C14H27N3 — CID 68683945

IUPAC1-heptyl-4-(3-methylbutyl)triazole
SMILESCCCCCCCn1cc(CCC(C)C)nn1
InChIInChI=1S/C14H27N3/c1-4-5-6-7-8-11-17-12-14(15-16-17)10-9-13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyIFXHLDRRFGVSFD-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.84
Rot. Bonds9

About 1-heptyl-4-(3-methylbutyl)triazole

1-heptyl-4-(3-methylbutyl)triazole (PubChem CID 68683945) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-heptyl-4-(3-methylbutyl)triazole.

Molecular Properties

Compound Name1-heptyl-4-(3-methylbutyl)triazole
PubChem CID68683945
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-heptyl-4-(3-methylbutyl)triazole
SMILESCCCCCCCn1cc(CCC(C)C)nn1
InChIInChI=1S/C14H27N3/c1-4-5-6-7-8-11-17-12-14(15-16-17)10-9-13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyIFXHLDRRFGVSFD-UHFFFAOYSA-N
XLogP3.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.84
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

1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
1-(2-methylpropyl)-4-octyltriazole
CID 163401173
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-(3-methylbutyl)triazole?
The IUPAC name of 1-heptyl-4-(3-methylbutyl)triazole (CID 68683945) is 1-heptyl-4-(3-methylbutyl)triazole.
What is the SMILES notation for 1-heptyl-4-(3-methylbutyl)triazole?
The canonical SMILES for 1-heptyl-4-(3-methylbutyl)triazole is CCCCCCCn1cc(CCC(C)C)nn1.
What is the InChIKey of 1-heptyl-4-(3-methylbutyl)triazole?
The InChIKey is IFXHLDRRFGVSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-4-5-6-7-8-11-17-12-14(15-16-17)10-9-13(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-heptyl-4-(3-methylbutyl)triazole?
1-heptyl-4-(3-methylbutyl)triazole has a molecular weight of 237.39 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-(3-methylbutyl)triazole is sourced from PubChem (CID 68683945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).