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

C15H10ClN5O2S — CID 1424163

IUPAC3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1C=Nn1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H10ClN5O2S/c16-12-7-3-2-6-11(12)14-18-19-15(24)20(14)17-9-10-5-1-4-8-13(10)21(22)23/h1-9H,(H,19,24)
InChIKeyFINQRMKFTQTLIS-UHFFFAOYSA-N
MW359.80 g/mol
LogP4.05
Rot. Bonds4

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

3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1424163) has the molecular formula C15H10ClN5O2S and a molecular weight of 359.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID1424163
Molecular FormulaC15H10ClN5O2S
Molecular Weight359.80 g/mol
Exact Mass359.02
IUPAC Name3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1C=Nn1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H10ClN5O2S/c16-12-7-3-2-6-11(12)14-18-19-15(24)20(14)17-9-10-5-1-4-8-13(10)21(22)23/h1-9H,(H,19,24)
InChIKeyFINQRMKFTQTLIS-UHFFFAOYSA-N
XLogP4.05
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 54.05
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

3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
CID 4511636
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6002521
3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5182692
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6880483
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
3-(2-chlorophenyl)-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1400086
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 1424163) is 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccccc1C=Nn1c(-c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FINQRMKFTQTLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2S/c16-12-7-3-2-6-11(12)14-18-19-15(24)20(14)17-9-10-5-1-4-8-13(10)21(22)23/h1-9H,(H,19,24).
What are the key properties of 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 359.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1424163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).