2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate

C11H7F3N5O4S- — CID 9358914

IUPAC2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
SMILESCOc1cc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C11H8F3N5O4S/c1-23-7-3-5(2-6(8(7)20)19(21)22)4-15-18-9(11(12,13)14)16-17-10(18)24/h2-4,20H,1H3,(H,17,24)/p-1/b15-4-
InChIKeyKLNUDQBUKXNOAU-TVPGTPATSA-M
MW362.27 g/mol
LogP1.83
Rot. Bonds4

About 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate

2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate (PubChem CID 9358914) has the molecular formula C11H7F3N5O4S- and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
PubChem CID9358914
Molecular FormulaC11H7F3N5O4S-
Molecular Weight362.27 g/mol
Exact Mass362.02
IUPAC Name2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
SMILESCOc1cc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C11H8F3N5O4S/c1-23-7-3-5(2-6(8(7)20)19(21)22)4-15-18-9(11(12,13)14)16-17-10(18)24/h2-4,20H,1H3,(H,17,24)/p-1/b15-4-
InChIKeyKLNUDQBUKXNOAU-TVPGTPATSA-M
XLogP1.83
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 51.83
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'}

Analyze 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-4-({2-hydroxy-3-nitro-5-methoxybenzylidene}amino)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135460590
4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433345
1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135552113
(2E)-2-{3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzylidene}hydrazinecarbothioamide
CID 6896672
[[3-Methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
CID 1254389
4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1387311
[[3-Ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
CID 3712718
1-[[3-Methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4401838
3-[chloro(difluoro)methyl]-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5253546
3-(difluoromethyl)-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5253575
[(Z)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
CID 5497839
4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5514659

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
The IUPAC name of 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate (CID 9358914) is 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
The canonical SMILES for 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate is COc1cc(/C=N\n2c(C(F)(F)F)n[nH]c2=S)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
The InChIKey is KLNUDQBUKXNOAU-TVPGTPATSA-M. The full InChI is InChI=1S/C11H8F3N5O4S/c1-23-7-3-5(2-6(8(7)20)19(21)22)4-15-18-9(11(12,13)14)16-17-10(18)24/h2-4,20H,1H3,(H,17,24)/p-1/b15-4-.
What are the key properties of 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate?
2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate has a molecular weight of 362.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate is sourced from PubChem (CID 9358914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).