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

C12H10ClN5O2S — CID 9358202

IUPAC4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(C3CC3)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C12H10ClN5O2S/c13-9-4-1-7(5-10(9)18(19)20)6-14-17-11(8-2-3-8)15-16-12(17)21/h1,4-6,8H,2-3H2,(H,16,21)/b14-6-
InChIKeyLIHXCZKCOQEQCB-NSIKDUERSA-N
MW323.77 g/mol
LogP3.26
Rot. Bonds4

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

4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358202) has the molecular formula C12H10ClN5O2S and a molecular weight of 323.77 g/mol. Its IUPAC name is 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID9358202
Molecular FormulaC12H10ClN5O2S
Molecular Weight323.77 g/mol
Exact Mass323.02
IUPAC Name4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(C3CC3)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C12H10ClN5O2S/c13-9-4-1-7(5-10(9)18(19)20)6-14-17-11(8-2-3-8)15-16-12(17)21/h1,4-6,8H,2-3H2,(H,16,21)/b14-6-
InChIKeyLIHXCZKCOQEQCB-NSIKDUERSA-N
XLogP3.26
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 53.26
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-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 135575999
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 6860038
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243650
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519450
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 9358202) is 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(/C=N\n2c(C3CC3)n[nH]c2=S)ccc1Cl.
What is the InChIKey of 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LIHXCZKCOQEQCB-NSIKDUERSA-N. The full InChI is InChI=1S/C12H10ClN5O2S/c13-9-4-1-7(5-10(9)18(19)20)6-14-17-11(8-2-3-8)15-16-12(17)21/h1,4-6,8H,2-3H2,(H,16,21)/b14-6-.
What are the key properties of 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 323.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).