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

C13H18ClN5O — CID 102655217

IUPAC4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCC(N)c1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN5O/c14-9-4-3-5-10(8-9)19-12(17-18-13(19)20)11(16)6-1-2-7-15/h3-5,8,11H,1-2,6-7,15-16H2,(H,18,20)
InChIKeyIFKNSCXHLZNRPP-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.34
Rot. Bonds6

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

4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655217) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
PubChem CID102655217
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
SMILESNCCCCC(N)c1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN5O/c14-9-4-3-5-10(8-9)19-12(17-18-13(19)20)11(16)6-1-2-7-15/h3-5,8,11H,1-2,6-7,15-16H2,(H,18,20)
InChIKeyIFKNSCXHLZNRPP-UHFFFAOYSA-N
XLogP1.34
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102654956
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 102655086
4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655218
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
CID 50950866
3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 102654988
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
CID 71474919
3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655094
4-cyclopropyl-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655210
4-cyclopropyl-3-[(1S)-1,5-diaminopentyl]-1H-1,2,4-triazol-5-one
CID 102655095
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655050

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one (CID 102655217) is 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one is NCCCCC(N)c1n[nH]c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IFKNSCXHLZNRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c14-9-4-3-5-10(8-9)19-12(17-18-13(19)20)11(16)6-1-2-7-15/h3-5,8,11H,1-2,6-7,15-16H2,(H,18,20).
What are the key properties of 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one?
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one has a molecular weight of 295.77 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).