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

C19H13N5O3S — CID 5335480

IUPAC4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)o2)c1
InChIInChI=1S/C19H13N5O3S/c25-24(26)15-8-4-7-14(11-15)17-10-9-16(27-17)12-20-23-18(21-22-19(23)28)13-5-2-1-3-6-13/h1-12H,(H,22,28)/b20-12+
InChIKeyJWSXJLJZPZWYTF-UDWIEESQSA-N
MW391.41 g/mol
LogP4.66
Rot. Bonds5

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

4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5335480) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5335480
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)o2)c1
InChIInChI=1S/C19H13N5O3S/c25-24(26)15-8-4-7-14(11-15)17-10-9-16(27-17)12-20-23-18(21-22-19(23)28)13-5-2-1-3-6-13/h1-12H,(H,22,28)/b20-12+
InChIKeyJWSXJLJZPZWYTF-UDWIEESQSA-N
XLogP4.66
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.66
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

N1-(2-furylmethyl)-2-{[5-(3-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide
CID 9566141
[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 5333106
1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 9564164
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 137639464
(2E)-2-{[5-(4-nitrophenyl)furan-2-yl]methylidene}hydrazinecarbothioamide
CID 6861666
N1-(3-fluorophenyl)-2-{[5-(3-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide
CID 9566140
ERK Inhibitor III
CID 5339183
(E)-N-allyl-2-((5-(3-nitrophenyl)furan-2-yl)methylene)hydrazinecarbothioamide
CID 6868811
5-{4-chloro-3-nitrophenyl}-2-furaldehyde N-methylthiosemicarbazone
CID 6871516
1-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 6875411
2-nitro-1-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
CID 135501438
N1-(tert-butyl)-2-{[5-(4-nitrophenyl)-2-furyl]methylidene}hydrazine-1-carbothioamide
CID 5365184

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 5335480) is 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)o2)c1.
What is the InChIKey of 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JWSXJLJZPZWYTF-UDWIEESQSA-N. The full InChI is InChI=1S/C19H13N5O3S/c25-24(26)15-8-4-7-14(11-15)17-10-9-16(27-17)12-20-23-18(21-22-19(23)28)13-5-2-1-3-6-13/h1-12H,(H,22,28)/b20-12+.
What are the key properties of 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 391.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5335480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).