5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one

C16H14ClN3O2 — CID 141387648

IUPAC5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2nc(-c3c(C)cccc3Cl)[nH]c2=O)c1
InChIInChI=1S/C16H14ClN3O2/c1-10-5-3-8-13(17)14(10)15-18-16(21)20(19-15)11-6-4-7-12(9-11)22-2/h3-9H,1-2H3,(H,18,19,21)
InChIKeyHSXSUQRZIDRRCG-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.20
Rot. Bonds3

About 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 141387648) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID141387648
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1cccc(-n2nc(-c3c(C)cccc3Cl)[nH]c2=O)c1
InChIInChI=1S/C16H14ClN3O2/c1-10-5-3-8-13(17)14(10)15-18-16(21)20(19-15)11-6-4-7-12(9-11)22-2/h3-9H,1-2H3,(H,18,19,21)
InChIKeyHSXSUQRZIDRRCG-UHFFFAOYSA-N
XLogP3.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 141387648) is 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1cccc(-n2nc(-c3c(C)cccc3Cl)[nH]c2=O)c1.
What is the InChIKey of 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is HSXSUQRZIDRRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-5-3-8-13(17)14(10)15-18-16(21)20(19-15)11-6-4-7-12(9-11)22-2/h3-9H,1-2H3,(H,18,19,21).
What are the key properties of 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 315.76 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methylphenyl)-2-(3-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141387648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).