4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate

C17H19ClN5O3S- — CID 9293423

IUPAC4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)c1[O-]
InChIInChI=1S/C17H20ClN5O3S/c18-13-8-12(16(24)14(9-13)23(25)26)10-19-22-15(20-21-17(22)27)7-6-11-4-2-1-3-5-11/h8-11,24H,1-7H2,(H,21,27)/p-1/b19-10-
InChIKeyNXAWWQNDPZGLEJ-GRSHGNNSSA-M
MW408.89 g/mol
LogP3.97
Rot. Bonds6

About 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate

4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate (PubChem CID 9293423) has the molecular formula C17H19ClN5O3S- and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
PubChem CID9293423
Molecular FormulaC17H19ClN5O3S-
Molecular Weight408.89 g/mol
Exact Mass408.09
IUPAC Name4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)c1[O-]
InChIInChI=1S/C17H20ClN5O3S/c18-13-8-12(16(24)14(9-13)23(25)26)10-19-22-15(20-21-17(22)27)7-6-11-4-2-1-3-5-11/h8-11,24H,1-7H2,(H,21,27)/p-1/b19-10-
InChIKeyNXAWWQNDPZGLEJ-GRSHGNNSSA-M
XLogP3.97
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate
CID 5638133
4-chloro-2-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8154495
4-chloro-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8156915
4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8870398
4-chloro-2-[(Z)-[3-[(4-fluorophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
CID 9181512
4-chloro-2-[(Z)-[3-(3-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
CID 9238873
4-chloro-2-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
CID 9465350
4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557583
4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557584
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776848
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776849
4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811444

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate (CID 9293423) is 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate is O=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(CCC3CCCCC3)n[nH]c2=S)c1[O-].
What is the InChIKey of 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
The InChIKey is NXAWWQNDPZGLEJ-GRSHGNNSSA-M. The full InChI is InChI=1S/C17H20ClN5O3S/c18-13-8-12(16(24)14(9-13)23(25)26)10-19-22-15(20-21-17(22)27)7-6-11-4-2-1-3-5-11/h8-11,24H,1-7H2,(H,21,27)/p-1/b19-10-.
What are the key properties of 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate has a molecular weight of 408.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 9293423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).