4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one

C24H36ClN5O3 — CID 138374108

IUPAC4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCCCCCCCCc1n[nH]c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H36ClN5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27-28-24(31)29(23)26-19-20-16-17-21(25)22(18-20)30(32)33/h16-19H,2-15H2,1H3,(H,28,31)
InChIKeyJVHFQYSGHBRVIC-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.65
Rot. Bonds17

About 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one

4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one (PubChem CID 138374108) has the molecular formula C24H36ClN5O3 and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one
PubChem CID138374108
Molecular FormulaC24H36ClN5O3
Molecular Weight478.04 g/mol
Exact Mass477.25
IUPAC Name4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one
SMILESCCCCCCCCCCCCCCCc1n[nH]c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H36ClN5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27-28-24(31)29(23)26-19-20-16-17-21(25)22(18-20)30(32)33/h16-19H,2-15H2,1H3,(H,28,31)
InChIKeyJVHFQYSGHBRVIC-UHFFFAOYSA-N
XLogP6.65
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243650
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358202
4-[(E)-(2-chlorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazol-5-one
CID 14874901
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
6-bromo-3-[(4-chloro-3-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126282342
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137143609
4-butyl-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 17338077
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one (CID 138374108) is 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one is CCCCCCCCCCCCCCCc1n[nH]c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one?
The InChIKey is JVHFQYSGHBRVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-27-28-24(31)29(23)26-19-20-16-17-21(25)22(18-20)30(32)33/h16-19H,2-15H2,1H3,(H,28,31).
What are the key properties of 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one?
4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one has a molecular weight of 478.04 g/mol, XLogP of 6.65, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)methylideneamino]-3-pentadecyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 138374108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).