6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C15H11N5O4S — CID 6041193

IUPAC6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1=O
InChIInChI=1S/C15H11N5O4S/c1-9-14(21)19(15(25)18-17-9)16-8-12-6-7-13(24-12)10-2-4-11(5-3-10)20(22)23/h2-8H,1H3,(H,18,25)/b16-8-
InChIKeyICCOFQYWUHEZTI-PXNMLYILSA-N
MW357.35 g/mol
LogP2.66
Rot. Bonds4

About 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6041193) has the molecular formula C15H11N5O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6041193
Molecular FormulaC15H11N5O4S
Molecular Weight357.35 g/mol
Exact Mass357.05
IUPAC Name6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1=O
InChIInChI=1S/C15H11N5O4S/c1-9-14(21)19(15(25)18-17-9)16-8-12-6-7-13(24-12)10-2-4-11(5-3-10)20(22)23/h2-8H,1H3,(H,18,25)/b16-8-
InChIKeyICCOFQYWUHEZTI-PXNMLYILSA-N
XLogP2.66
TPSA119.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.66
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-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3000697
3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9461714
3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5182692
3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7675595
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190
4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5473247
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 9358444
ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
CID 9461723

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6041193) is 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1=O.
What is the InChIKey of 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is ICCOFQYWUHEZTI-PXNMLYILSA-N. The full InChI is InChI=1S/C15H11N5O4S/c1-9-14(21)19(15(25)18-17-9)16-8-12-6-7-13(24-12)10-2-4-11(5-3-10)20(22)23/h2-8H,1H3,(H,18,25)/b16-8-.
What are the key properties of 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 357.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6041193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).