1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole

C14H23N5 — CID 131938310

IUPAC1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
SMILESCCC(C)Cc1nc(CCc2cn[nH]c2)n(CC)n1
InChIInChI=1S/C14H23N5/c1-4-11(3)8-13-17-14(19(5-2)18-13)7-6-12-9-15-16-10-12/h9-11H,4-8H2,1-3H3,(H,15,16)
InChIKeyUPZKRXKSBAMFHO-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.39
Rot. Bonds7

About 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole

1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole (PubChem CID 131938310) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
PubChem CID131938310
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
SMILESCCC(C)Cc1nc(CCc2cn[nH]c2)n(CC)n1
InChIInChI=1S/C14H23N5/c1-4-11(3)8-13-17-14(19(5-2)18-13)7-6-12-9-15-16-10-12/h9-11H,4-8H2,1-3H3,(H,15,16)
InChIKeyUPZKRXKSBAMFHO-UHFFFAOYSA-N
XLogP2.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole (CID 131938310) is 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole is CCC(C)Cc1nc(CCc2cn[nH]c2)n(CC)n1.
What is the InChIKey of 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole?
The InChIKey is UPZKRXKSBAMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5/c1-4-11(3)8-13-17-14(19(5-2)18-13)7-6-12-9-15-16-10-12/h9-11H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole?
1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole has a molecular weight of 261.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylbutyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 131938310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).