4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one

C13H16ClN3O2 — CID 50950866

IUPAC4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCCOC(CC)c1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c1-3-11(19-4-2)12-15-16-13(18)17(12)10-7-5-6-9(14)8-10/h5-8,11H,3-4H2,1-2H3,(H,16,18)
InChIKeySOMUZNMQHDPSOL-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.70
Rot. Bonds5

About 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one

4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 50950866) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID50950866
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCCOC(CC)c1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O2/c1-3-11(19-4-2)12-15-16-13(18)17(12)10-7-5-6-9(14)8-10/h5-8,11H,3-4H2,1-2H3,(H,16,18)
InChIKeySOMUZNMQHDPSOL-UHFFFAOYSA-N
XLogP2.70
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102654956
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655217
4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50968926
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655137
4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
CID 71474919
N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 174727843
3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81480456
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 102655035
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023914
3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 102654988

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one (CID 50950866) is 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one is CCOC(CC)c1n[nH]c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SOMUZNMQHDPSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-11(19-4-2)12-15-16-13(18)17(12)10-7-5-6-9(14)8-10/h5-8,11H,3-4H2,1-2H3,(H,16,18).
What are the key properties of 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one?
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 281.74 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50950866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).