3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole

C12H23N3 — CID 19976321

IUPAC3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole
SMILESCCCCc1n[nH]c(CC(CC)CC)n1
InChIInChI=1S/C12H23N3/c1-4-7-8-11-13-12(15-14-11)9-10(5-2)6-3/h10H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyKMBYLXZCAMLBBX-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.13
Rot. Bonds7

About 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole

3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole (PubChem CID 19976321) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole
PubChem CID19976321
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole
SMILESCCCCc1n[nH]c(CC(CC)CC)n1
InChIInChI=1S/C12H23N3/c1-4-7-8-11-13-12(15-14-11)9-10(5-2)6-3/h10H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyKMBYLXZCAMLBBX-UHFFFAOYSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole?
The IUPAC name of 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole (CID 19976321) is 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole is CCCCc1n[nH]c(CC(CC)CC)n1.
What is the InChIKey of 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole?
The InChIKey is KMBYLXZCAMLBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-7-8-11-13-12(15-14-11)9-10(5-2)6-3/h10H,4-9H2,1-3H3,(H,13,14,15).
What are the key properties of 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole?
3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole has a molecular weight of 209.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(2-ethylbutyl)-1H-1,2,4-triazole is sourced from PubChem (CID 19976321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).