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

C15H13N5O3S — CID 3000697

IUPAC3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H13N5O3S/c1-2-14-17-18-15(24)19(14)16-9-12-7-8-13(23-12)10-3-5-11(6-4-10)20(21)22/h3-9H,2H2,1H3,(H,18,24)
InChIKeyPMXWOBPRURIZSU-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.55
Rot. Bonds5

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

3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3000697) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID3000697
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H13N5O3S/c1-2-14-17-18-15(24)19(14)16-9-12-7-8-13(23-12)10-3-5-11(6-4-10)20(21)22/h3-9H,2H2,1H3,(H,18,24)
InChIKeyPMXWOBPRURIZSU-UHFFFAOYSA-N
XLogP3.55
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.55
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

6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6041193
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
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
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
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
3-ethyl-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587892

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3000697) is 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PMXWOBPRURIZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-2-14-17-18-15(24)19(14)16-9-12-7-8-13(23-12)10-3-5-11(6-4-10)20(21)22/h3-9H,2H2,1H3,(H,18,24).
What are the key properties of 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 343.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3000697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).