4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C15H12N4O2S — CID 19010064

IUPAC4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O2S/c20-19(21)13-8-6-11(7-9-13)10-18-14(16-17-15(18)22)12-4-2-1-3-5-12/h1-9H,10H2,(H,17,22)
InChIKeyKBCVAOAFKGEFOF-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.56
Rot. Bonds4

About 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 19010064) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID19010064
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(Cn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12N4O2S/c20-19(21)13-8-6-11(7-9-13)10-18-14(16-17-15(18)22)12-4-2-1-3-5-12/h1-9H,10H2,(H,17,22)
InChIKeyKBCVAOAFKGEFOF-UHFFFAOYSA-N
XLogP3.56
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 15159730
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
CID 23459275
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361
4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726706
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725511

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 19010064) is 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(Cn2c(-c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KBCVAOAFKGEFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-19(21)13-8-6-11(7-9-13)10-18-14(16-17-15(18)22)12-4-2-1-3-5-12/h1-9H,10H2,(H,17,22).
What are the key properties of 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19010064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).