3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole

C12H13N3O — CID 102082633

IUPAC3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole
SMILESC=Cc1nnc(C)n1-c1cccc(OC)c1
InChIInChI=1S/C12H13N3O/c1-4-12-14-13-9(2)15(12)10-6-5-7-11(8-10)16-3/h4-8H,1H2,2-3H3
InChIKeyKMLGODWVYZAQFO-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.23
Rot. Bonds3

About 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole

3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole (PubChem CID 102082633) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole
PubChem CID102082633
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole
SMILESC=Cc1nnc(C)n1-c1cccc(OC)c1
InChIInChI=1S/C12H13N3O/c1-4-12-14-13-9(2)15(12)10-6-5-7-11(8-10)16-3/h4-8H,1H2,2-3H3
InChIKeyKMLGODWVYZAQFO-UHFFFAOYSA-N
XLogP2.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole (CID 102082633) is 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole is C=Cc1nnc(C)n1-c1cccc(OC)c1.
What is the InChIKey of 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole?
The InChIKey is KMLGODWVYZAQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-4-12-14-13-9(2)15(12)10-6-5-7-11(8-10)16-3/h4-8H,1H2,2-3H3.
What are the key properties of 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole?
3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole has a molecular weight of 215.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-(3-methoxyphenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 102082633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).