1-butyl-5-ethyl-4-(2-methylpropyl)triazole

C12H23N3 — CID 69381527

IUPAC1-butyl-5-ethyl-4-(2-methylpropyl)triazole
SMILESCCCCn1nnc(CC(C)C)c1CC
InChIInChI=1S/C12H23N3/c1-5-7-8-15-12(6-2)11(13-14-15)9-10(3)4/h10H,5-9H2,1-4H3
InChIKeyXWBXLSYOBMOHGH-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.84
Rot. Bonds6

About 1-butyl-5-ethyl-4-(2-methylpropyl)triazole

1-butyl-5-ethyl-4-(2-methylpropyl)triazole (PubChem CID 69381527) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-butyl-5-ethyl-4-(2-methylpropyl)triazole.

Molecular Properties

Compound Name1-butyl-5-ethyl-4-(2-methylpropyl)triazole
PubChem CID69381527
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-butyl-5-ethyl-4-(2-methylpropyl)triazole
SMILESCCCCn1nnc(CC(C)C)c1CC
InChIInChI=1S/C12H23N3/c1-5-7-8-15-12(6-2)11(13-14-15)9-10(3)4/h10H,5-9H2,1-4H3
InChIKeyXWBXLSYOBMOHGH-UHFFFAOYSA-N
XLogP2.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-ethyl-4-(2-methylpropyl)triazole?
The IUPAC name of 1-butyl-5-ethyl-4-(2-methylpropyl)triazole (CID 69381527) is 1-butyl-5-ethyl-4-(2-methylpropyl)triazole.
What is the SMILES notation for 1-butyl-5-ethyl-4-(2-methylpropyl)triazole?
The canonical SMILES for 1-butyl-5-ethyl-4-(2-methylpropyl)triazole is CCCCn1nnc(CC(C)C)c1CC.
What is the InChIKey of 1-butyl-5-ethyl-4-(2-methylpropyl)triazole?
The InChIKey is XWBXLSYOBMOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-7-8-15-12(6-2)11(13-14-15)9-10(3)4/h10H,5-9H2,1-4H3.
What are the key properties of 1-butyl-5-ethyl-4-(2-methylpropyl)triazole?
1-butyl-5-ethyl-4-(2-methylpropyl)triazole has a molecular weight of 209.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-ethyl-4-(2-methylpropyl)triazole is sourced from PubChem (CID 69381527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).