4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one

C10H11N3O2 — CID 3845193

IUPAC4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)cc1
InChIInChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H,12,14)
InChIKeyBCMPVLMAJYUGPT-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.88
Rot. Bonds2

About 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one

4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 3845193) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID3845193
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)cc1
InChIInChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H,12,14)
InChIKeyBCMPVLMAJYUGPT-UHFFFAOYSA-N
XLogP0.88
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 3845193) is 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(C)n[nH]c2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BCMPVLMAJYUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7-11-12-10(14)13(7)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H,12,14).
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 205.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3845193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).