3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H14N6O2S2 — CID 162648351

IUPAC3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N6O2S2/c1-12-16(29-18(21-12)14-5-3-2-4-6-14)17-22-23-19(28)24(17)20-11-13-7-9-15(10-8-13)25(26)27/h2-11H,1H3,(H,23,28)/b20-11-
InChIKeyXZGMAAFMIJJKTK-JAIQZWGSSA-N
MW422.50 g/mol
LogP4.83
Rot. Bonds5

About 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 162648351) has the molecular formula C19H14N6O2S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID162648351
Molecular FormulaC19H14N6O2S2
Molecular Weight422.50 g/mol
Exact Mass422.06
IUPAC Name3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N6O2S2/c1-12-16(29-18(21-12)14-5-3-2-4-6-14)17-22-23-19(28)24(17)20-11-13-7-9-15(10-8-13)25(26)27/h2-11H,1H3,(H,23,28)/b20-11-
InChIKeyXZGMAAFMIJJKTK-JAIQZWGSSA-N
XLogP4.83
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.83
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(Z)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126058356
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 162648351) is 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nc(-c2ccccc2)sc1-c1n[nH]c(=S)n1/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XZGMAAFMIJJKTK-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H14N6O2S2/c1-12-16(29-18(21-12)14-5-3-2-4-6-14)17-22-23-19(28)24(17)20-11-13-7-9-15(10-8-13)25(26)27/h2-11H,1H3,(H,23,28)/b20-11-.
What are the key properties of 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 422.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162648351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).