4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C9H7F3N4OS — CID 55217833

IUPAC4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESNc1cc(F)c(OC(F)F)cc1Sc1ncn[nH]1
InChIInChI=1S/C9H7F3N4OS/c10-4-1-5(13)7(2-6(4)17-8(11)12)18-9-14-3-15-16-9/h1-3,8H,13H2,(H,14,15,16)
InChIKeyCQEGAQIBOVIPGX-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.28
Rot. Bonds4

About 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 55217833) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID55217833
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESNc1cc(F)c(OC(F)F)cc1Sc1ncn[nH]1
InChIInChI=1S/C9H7F3N4OS/c10-4-1-5(13)7(2-6(4)17-8(11)12)18-9-14-3-15-16-9/h1-3,8H,13H2,(H,14,15,16)
InChIKeyCQEGAQIBOVIPGX-UHFFFAOYSA-N
XLogP2.28
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 141538114
5-Fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 55216855
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline
CID 55217835
5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanyl-4-propoxyaniline
CID 63592139
5-Fluoro-2-(1-methyltetrazol-5-yl)sulfanyl-4-propan-2-yloxyaniline
CID 63592140
4-Ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 63592192
4-Ethoxy-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
CID 63594146
4-(Difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
CID 63594236
5-fluoro-4-propoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 63594239
5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 63594240
4-ethoxy-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 63594319
4-(Difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 63594399

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 55217833) is 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Nc1cc(F)c(OC(F)F)cc1Sc1ncn[nH]1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is CQEGAQIBOVIPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c10-4-1-5(13)7(2-6(4)17-8(11)12)18-9-14-3-15-16-9/h1-3,8H,13H2,(H,14,15,16).
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 276.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 55217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).