1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole

C8H11N5 — CID 59694008

IUPAC1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole
SMILESCC(c1ccn(C)n1)n1cncn1
InChIInChI=1S/C8H11N5/c1-7(13-6-9-5-10-13)8-3-4-12(2)11-8/h3-7H,1-2H3
InChIKeyOTAXJDSBGGPHLI-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.62
Rot. Bonds2

About 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole

1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole (PubChem CID 59694008) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole
PubChem CID59694008
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole
SMILESCC(c1ccn(C)n1)n1cncn1
InChIInChI=1S/C8H11N5/c1-7(13-6-9-5-10-13)8-3-4-12(2)11-8/h3-7H,1-2H3
InChIKeyOTAXJDSBGGPHLI-UHFFFAOYSA-N
XLogP0.62
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole (CID 59694008) is 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole is CC(c1ccn(C)n1)n1cncn1.
What is the InChIKey of 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole?
The InChIKey is OTAXJDSBGGPHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c1-7(13-6-9-5-10-13)8-3-4-12(2)11-8/h3-7H,1-2H3.
What are the key properties of 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole?
1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole has a molecular weight of 177.21 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylpyrazol-3-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 59694008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).