3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole

C20H13N5O4S2 — CID 5048863

IUPAC3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1Sc1nnc(Sc2ccccc2[N+](=O)[O-])n1-c1ccccc1
InChIInChI=1S/C20H13N5O4S2/c26-24(27)15-10-4-6-12-17(15)30-19-21-22-20(23(19)14-8-2-1-3-9-14)31-18-13-7-5-11-16(18)25(28)29/h1-13H
InChIKeyJRZHXTBWTGWNJL-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.39
Rot. Bonds7

About 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole

3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 5048863) has the molecular formula C20H13N5O4S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID5048863
Molecular FormulaC20H13N5O4S2
Molecular Weight451.49 g/mol
Exact Mass451.04
IUPAC Name3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1Sc1nnc(Sc2ccccc2[N+](=O)[O-])n1-c1ccccc1
InChIInChI=1S/C20H13N5O4S2/c26-24(27)15-10-4-6-12-17(15)30-19-21-22-20(23(19)14-8-2-1-3-9-14)31-18-13-7-5-11-16(18)25(28)29/h1-13H
InChIKeyJRZHXTBWTGWNJL-UHFFFAOYSA-N
XLogP5.39
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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CID 14454124
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CID 746388
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
3-[(2-nitrophenyl)methylsulfanyl]-5-[4-[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]butyl]-4-phenyl-1,2,4-triazole
CID 14066214
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467870
3-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylquinazolin-4-one
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1-[4-[[5-(naphthalen-1-ylmethylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]propan-2-amine
CID 170864632
5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124530222
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
CID 137084881
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
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3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole (CID 5048863) is 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccccc1Sc1nnc(Sc2ccccc2[N+](=O)[O-])n1-c1ccccc1.
What is the InChIKey of 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is JRZHXTBWTGWNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S2/c26-24(27)15-10-4-6-12-17(15)30-19-21-22-20(23(19)14-8-2-1-3-9-14)31-18-13-7-5-11-16(18)25(28)29/h1-13H.
What are the key properties of 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole?
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 451.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 5048863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).