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

C10H10ClN3O2 — CID 13176336

IUPAC4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)cc1Cl
InChIInChI=1S/C10H10ClN3O2/c1-6-12-13-10(15)14(6)7-3-4-9(16-2)8(11)5-7/h3-5H,1-2H3,(H,13,15)
InChIKeyFPZGAUGZOALRHC-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.53
Rot. Bonds2

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

4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 13176336) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID13176336
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C)n[nH]c2=O)cc1Cl
InChIInChI=1S/C10H10ClN3O2/c1-6-12-13-10(15)14(6)7-3-4-9(16-2)8(11)5-7/h3-5H,1-2H3,(H,13,15)
InChIKeyFPZGAUGZOALRHC-UHFFFAOYSA-N
XLogP1.53
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 13176336) is 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(C)n[nH]c2=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is FPZGAUGZOALRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-6-12-13-10(15)14(6)7-3-4-9(16-2)8(11)5-7/h3-5H,1-2H3,(H,13,15).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 239.66 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 13176336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).