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

C20H15N5O3S — CID 7675595

IUPAC3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C20H15N5O3S/c1-13-5-7-14(8-6-13)19-22-23-20(29)24(19)21-12-17-9-10-18(28-17)15-3-2-4-16(11-15)25(26)27/h2-12H,1H3,(H,23,29)/b21-12-
InChIKeyWYKJCRMWLFNOAX-MTJSOVHGSA-N
MW405.44 g/mol
LogP4.97
Rot. Bonds5

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

3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 7675595) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID7675595
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C20H15N5O3S/c1-13-5-7-14(8-6-13)19-22-23-20(29)24(19)21-12-17-9-10-18(28-17)15-3-2-4-16(11-15)25(26)27/h2-12H,1H3,(H,23,29)/b21-12-
InChIKeyWYKJCRMWLFNOAX-MTJSOVHGSA-N
XLogP4.97
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.97
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

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
6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6041193
3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3000697
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6887103
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454
4-[(E)-(3-nitrophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858871
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 11834486
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 7675595) is 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WYKJCRMWLFNOAX-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-13-5-7-14(8-6-13)19-22-23-20(29)24(19)21-12-17-9-10-18(28-17)15-3-2-4-16(11-15)25(26)27/h2-12H,1H3,(H,23,29)/b21-12-.
What are the key properties of 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 405.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7675595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).