4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol

C23H18ClN5O3S — CID 126194817

IUPAC4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(O)cc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN5O3S/c1-2-28-22(15-4-3-5-17(24)12-15)26-27-23(28)33-21-11-8-19(29(31)32)13-16(21)14-25-18-6-9-20(30)10-7-18/h3-14,30H,2H2,1H3/b25-14+
InChIKeyDRUYBFFLAWDSOJ-AFUMVMLFSA-N
MW479.95 g/mol
LogP6.13
Rot. Bonds7

About 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol

4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol (PubChem CID 126194817) has the molecular formula C23H18ClN5O3S and a molecular weight of 479.95 g/mol. Its IUPAC name is 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol.

Molecular Properties

Compound Name4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
PubChem CID126194817
Molecular FormulaC23H18ClN5O3S
Molecular Weight479.95 g/mol
Exact Mass479.08
IUPAC Name4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(O)cc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN5O3S/c1-2-28-22(15-4-3-5-17(24)12-15)26-27-23(28)33-21-11-8-19(29(31)32)13-16(21)14-25-18-6-9-20(30)10-7-18/h3-14,30H,2H2,1H3/b25-14+
InChIKeyDRUYBFFLAWDSOJ-AFUMVMLFSA-N
XLogP6.13
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.95
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
CID 126195753
(E)-3-[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126196326
[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
CID 126201909
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198434
3-(3-chlorophenyl)-4-ethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19728528
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
CID 126118582
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126125677
(6S)-6-tert-butyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126194015
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol?
The IUPAC name of 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol (CID 126194817) is 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol.
What is the SMILES notation for 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol?
The canonical SMILES for 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol is CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(O)cc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol?
The InChIKey is DRUYBFFLAWDSOJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18ClN5O3S/c1-2-28-22(15-4-3-5-17(24)12-15)26-27-23(28)33-21-11-8-19(29(31)32)13-16(21)14-25-18-6-9-20(30)10-7-18/h3-14,30H,2H2,1H3/b25-14+.
What are the key properties of 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol?
4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol has a molecular weight of 479.95 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol is sourced from PubChem (CID 126194817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).