3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H19N5O2S — CID 6887103

IUPAC3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N5O2S/c1-19(2,3)15-9-7-14(8-10-15)17-21-22-18(27)23(17)20-12-13-5-4-6-16(11-13)24(25)26/h4-12H,1-3H3,(H,22,27)/b20-12+
InChIKeyNLRQUOZYFXVGBH-UDWIEESQSA-N
MW381.46 g/mol
LogP4.70
Rot. Bonds4

About 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6887103) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6887103
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N5O2S/c1-19(2,3)15-9-7-14(8-10-15)17-21-22-18(27)23(17)20-12-13-5-4-6-16(11-13)24(25)26/h4-12H,1-3H3,(H,22,27)/b20-12+
InChIKeyNLRQUOZYFXVGBH-UDWIEESQSA-N
XLogP4.70
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
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-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2767913
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827
3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7675595
3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
3-(4-tert-butylphenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869917
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136757766
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630379
4-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126068667

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6887103) is 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NLRQUOZYFXVGBH-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-19(2,3)15-9-7-14(8-10-15)17-21-22-18(27)23(17)20-12-13-5-4-6-16(11-13)24(25)26/h4-12H,1-3H3,(H,22,27)/b20-12+.
What are the key properties of 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 381.46 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6887103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).