4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one

C14H14ClN5O — CID 50968926

IUPAC4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCCn1cc(-c2n[nH]c(=O)n2-c2cccc(Cl)c2)c(C)n1
InChIInChI=1S/C14H14ClN5O/c1-3-19-8-12(9(2)18-19)13-16-17-14(21)20(13)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H,17,21)
InChIKeyOLUQSKNMHGSUOE-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.41
Rot. Bonds3

About 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one

4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50968926) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
PubChem CID50968926
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
SMILESCCn1cc(-c2n[nH]c(=O)n2-c2cccc(Cl)c2)c(C)n1
InChIInChI=1S/C14H14ClN5O/c1-3-19-8-12(9(2)18-19)13-16-17-14(21)20(13)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H,17,21)
InChIKeyOLUQSKNMHGSUOE-UHFFFAOYSA-N
XLogP2.41
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102654956
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
CID 50950866
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 174727843
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655217
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023914
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 17095995
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
1-[5-chloro-2-(1-ethyl-3-methylpyrazol-4-yl)phenyl]-N-methylmethanamine
CID 66155915
1-ethyl-3-methyl-4-phenylpyrazole
CID 59678081

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one (CID 50968926) is 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one is CCn1cc(-c2n[nH]c(=O)n2-c2cccc(Cl)c2)c(C)n1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is OLUQSKNMHGSUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-3-19-8-12(9(2)18-19)13-16-17-14(21)20(13)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H,17,21).
What are the key properties of 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one?
4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 303.75 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50968926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).