5-(4-ethylphenyl)-1-methyl-1,2,4-triazole

C11H13N3 — CID 121338651

IUPAC5-(4-ethylphenyl)-1-methyl-1,2,4-triazole
SMILESCCc1ccc(-c2ncnn2C)cc1
InChIInChI=1S/C11H13N3/c1-3-9-4-6-10(7-5-9)11-12-8-13-14(11)2/h4-8H,3H2,1-2H3
InChIKeyAYKOTXVRMLDWIB-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.04
Rot. Bonds2

About 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole

5-(4-ethylphenyl)-1-methyl-1,2,4-triazole (PubChem CID 121338651) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1-methyl-1,2,4-triazole
PubChem CID121338651
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name5-(4-ethylphenyl)-1-methyl-1,2,4-triazole
SMILESCCc1ccc(-c2ncnn2C)cc1
InChIInChI=1S/C11H13N3/c1-3-9-4-6-10(7-5-9)11-12-8-13-14(11)2/h4-8H,3H2,1-2H3
InChIKeyAYKOTXVRMLDWIB-UHFFFAOYSA-N
XLogP2.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole (CID 121338651) is 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole is CCc1ccc(-c2ncnn2C)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is AYKOTXVRMLDWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-9-4-6-10(7-5-9)11-12-8-13-14(11)2/h4-8H,3H2,1-2H3.
What are the key properties of 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole?
5-(4-ethylphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 187.25 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 121338651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).