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

C15H20ClN3O — CID 71474919

IUPAC4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
SMILESCCCC(CCC)c1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c1-3-5-11(6-4-2)14-17-18-15(20)19(14)13-9-7-12(16)8-10-13/h7-11H,3-6H2,1-2H3,(H,18,20)
InChIKeyOVHGBLRENREATF-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.90
Rot. Bonds6

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

4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 71474919) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
PubChem CID71474919
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
SMILESCCCC(CCC)c1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c1-3-5-11(6-4-2)14-17-18-15(20)19(14)13-9-7-12(16)8-10-13/h7-11H,3-6H2,1-2H3,(H,18,20)
InChIKeyOVHGBLRENREATF-UHFFFAOYSA-N
XLogP3.90
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655171
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655050
4-(4-chlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 50977605
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 102655035
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655217
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 102655086
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
4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 5305598
4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655218
3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 102654988
4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480645

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one (CID 71474919) is 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one is CCCC(CCC)c1n[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is OVHGBLRENREATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-3-5-11(6-4-2)14-17-18-15(20)19(14)13-9-7-12(16)8-10-13/h7-11H,3-6H2,1-2H3,(H,18,20).
What are the key properties of 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one?
4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 293.80 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).