3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

C19H14N4O2S2 — CID 1316625

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14N4O2S2/c24-23(25)16-10-8-14(9-11-16)13-27-19-21-20-18(17-7-4-12-26-17)22(19)15-5-2-1-3-6-15/h1-12H,13H2
InChIKeyRAYHDRNILQYUOU-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.20
Rot. Bonds6

About 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 1316625) has the molecular formula C19H14N4O2S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID1316625
Molecular FormulaC19H14N4O2S2
Molecular Weight394.48 g/mol
Exact Mass394.06
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H14N4O2S2/c24-23(25)16-10-8-14(9-11-16)13-27-19-21-20-18(17-7-4-12-26-17)22(19)15-5-2-1-3-6-15/h1-12H,13H2
InChIKeyRAYHDRNILQYUOU-UHFFFAOYSA-N
XLogP5.20
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 40715148
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337519
4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337447
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
CID 1198537
6-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4071971

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole (CID 1316625) is 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is RAYHDRNILQYUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S2/c24-23(25)16-10-8-14(9-11-16)13-27-19-21-20-18(17-7-4-12-26-17)22(19)15-5-2-1-3-6-15/h1-12H,13H2.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 394.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 1316625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).