4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H16ClN5O2S — CID 6860038

IUPAC4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H16ClN5O2S/c16-13-7-6-12(21(22)23)8-11(13)9-17-20-14(18-19-15(20)24)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,19,24)/b17-9+
InChIKeyNBBDKPIFSBNFRC-RQZCQDPDSA-N
MW365.85 g/mol
LogP4.43
Rot. Bonds4

About 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 6860038) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID6860038
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1
InChIInChI=1S/C15H16ClN5O2S/c16-13-7-6-12(21(22)23)8-11(13)9-17-20-14(18-19-15(20)24)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,19,24)/b17-9+
InChIKeyNBBDKPIFSBNFRC-RQZCQDPDSA-N
XLogP4.43
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358202
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6886346
4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 135575999
4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 3587821
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878714
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889713
3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3842743

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 6860038) is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NBBDKPIFSBNFRC-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c16-13-7-6-12(21(22)23)8-11(13)9-17-20-14(18-19-15(20)24)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,19,24)/b17-9+.
What are the key properties of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 365.85 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).