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

C15H13N5O4S — CID 5473247

IUPAC4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2ccc(/C=N\n3c(C)n[nH]c3=S)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N5O4S/c1-9-17-18-15(25)19(9)16-8-11-4-6-14(24-11)12-5-3-10(23-2)7-13(12)20(21)22/h3-8H,1-2H3,(H,18,25)/b16-8-
InChIKeyMHKOFVOTUFNXMQ-PXNMLYILSA-N
MW359.37 g/mol
LogP3.31
Rot. Bonds5

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

4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 5473247) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID5473247
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Name4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2ccc(/C=N\n3c(C)n[nH]c3=S)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N5O4S/c1-9-17-18-15(25)19(9)16-8-11-4-6-14(24-11)12-5-3-10(23-2)7-13(12)20(21)22/h3-8H,1-2H3,(H,18,25)/b16-8-
InChIKeyMHKOFVOTUFNXMQ-PXNMLYILSA-N
XLogP3.31
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.31
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

4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 11834486
5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 10874569
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 10498243
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
(1R,2R,6S,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645337
(1R,2S,6R,7R)-4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525501
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylphenol
CID 50884274
(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352493
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 5473247) is 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(-c2ccc(/C=N\n3c(C)n[nH]c3=S)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MHKOFVOTUFNXMQ-PXNMLYILSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-9-17-18-15(25)19(9)16-8-11-4-6-14(24-11)12-5-3-10(23-2)7-13(12)20(21)22/h3-8H,1-2H3,(H,18,25)/b16-8-.
What are the key properties of 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 359.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5473247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).