5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H8N4O2S — CID 5273656

IUPAC5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C9H8N4O2S/c14-13(15)8-3-1-2-7(4-8)5-16-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyCKFUOIFGDARKFX-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.01
Rot. Bonds4

About 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 5273656) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID5273656
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C9H8N4O2S/c14-13(15)8-3-1-2-7(4-8)5-16-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12)
InChIKeyCKFUOIFGDARKFX-UHFFFAOYSA-N
XLogP2.01
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.01
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'}

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Related Compounds

5-(((4-Nitrophenyl)methyl)sulfonyl)-1H-1,2,4-triazole
CID 1422361
1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone
CID 2877351
4-Methyl-3-((2-nitrobenzyl)thio)-4H-1,2,4-triazole
CID 676728
3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 1954860
5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 732054
3-[(4-Nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 616816
3-(2-Fluoro-6-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273661
N,N-dimethyl-N'-(5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1H-1,2,4-triazol-3-yl)iminoformamide
CID 9583194
3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)ethyl)aniline
CID 61262025
3-(2-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273657
3-(3,5-Dinitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273659
3-(2,4-Dinitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273660

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 5273656) is 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is CKFUOIFGDARKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-13(15)8-3-1-2-7(4-8)5-16-9-10-6-11-12-9/h1-4,6H,5H2,(H,10,11,12).
What are the key properties of 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 236.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 5273656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).