(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C12H10N8O2S — CID 21381290

IUPAC(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1nc(Sc2ccc(/C=N/n3cnnc3)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H10N8O2S/c1-8-16-12(18-17-8)23-11-3-2-9(4-10(11)20(21)22)5-15-19-6-13-14-7-19/h2-7H,1H3,(H,16,17,18)/b15-5+
InChIKeyOBPXKFNKIOQIJN-PJQLUOCWSA-N
MW330.33 g/mol
LogP1.65
Rot. Bonds5

About (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 21381290) has the molecular formula C12H10N8O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID21381290
Molecular FormulaC12H10N8O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1nc(Sc2ccc(/C=N/n3cnnc3)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C12H10N8O2S/c1-8-16-12(18-17-8)23-11-3-2-9(4-10(11)20(21)22)5-15-19-6-13-14-7-19/h2-7H,1H3,(H,16,17,18)/b15-5+
InChIKeyOBPXKFNKIOQIJN-PJQLUOCWSA-N
XLogP1.65
TPSA127.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 21381290) is (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1nc(Sc2ccc(/C=N/n3cnnc3)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is OBPXKFNKIOQIJN-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H10N8O2S/c1-8-16-12(18-17-8)23-11-3-2-9(4-10(11)20(21)22)5-15-19-6-13-14-7-19/h2-7H,1H3,(H,16,17,18)/b15-5+.
What are the key properties of (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 330.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 21381290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).