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

C11H8F3N5O3S — CID 1387311

IUPAC4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O3S/c1-22-8-3-2-6(4-7(8)19(20)21)5-15-18-9(11(12,13)14)16-17-10(18)23/h2-5H,1H3,(H,17,23)
InChIKeyUTPXYUFPTFZALG-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.76
Rot. Bonds4

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

4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1387311) has the molecular formula C11H8F3N5O3S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID1387311
Molecular FormulaC11H8F3N5O3S
Molecular Weight347.28 g/mol
Exact Mass347.03
IUPAC Name4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F3N5O3S/c1-22-8-3-2-6(4-7(8)19(20)21)5-15-18-9(11(12,13)14)16-17-10(18)23/h2-5H,1H3,(H,17,23)
InChIKeyUTPXYUFPTFZALG-UHFFFAOYSA-N
XLogP2.76
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-nitrobenzylidene)amino]-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 6863205
3-Nitro-4-methoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 9582729
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
5-(2-Methoxyphenyl)-4-((3-nitrobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880253
(2E)-2-{3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzylidene}hydrazinecarbothioamide
CID 6896672
3-Nitrobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-YL]hydrazone
CID 16447989
(4-Methoxy-3-nitrobenzylideneamino)guanidinium chloride
CID 71717742
2-[(4-Methoxy-3-nitrophenyl)methylideneamino]guanidine
CID 66841871
1-methyl-3-[(Z)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
CID 5453161
(2E)-N-methyl-2-{3-[2-nitro-4-(trifluoromethyl)phenoxy]benzylidene}hydrazinecarbothioamide
CID 6875408
[[3-Methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
CID 1254389
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine
CID 56698255

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 1387311) is 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UTPXYUFPTFZALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O3S/c1-22-8-3-2-6(4-7(8)19(20)21)5-15-18-9(11(12,13)14)16-17-10(18)23/h2-5H,1H3,(H,17,23).
What are the key properties of 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 347.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1387311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).