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

C11H13ClN4O — CID 50961257

IUPAC4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1-c1ccc(Cl)cc1C
InChIInChI=1S/C11H13ClN4O/c1-7-5-8(12)3-4-9(7)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17)
InChIKeySJEPYHGIEOPKQY-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.24
Rot. Bonds3

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

4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50961257) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID50961257
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1-c1ccc(Cl)cc1C
InChIInChI=1S/C11H13ClN4O/c1-7-5-8(12)3-4-9(7)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17)
InChIKeySJEPYHGIEOPKQY-UHFFFAOYSA-N
XLogP1.24
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 50961257) is 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1-c1ccc(Cl)cc1C.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SJEPYHGIEOPKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-7-5-8(12)3-4-9(7)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17).
What are the key properties of 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.70 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50961257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).