4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline

C11H13FN4OS — CID 63592192

IUPAC4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCCOc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C11H13FN4OS/c1-3-17-9-5-10(8(13)4-7(9)12)18-11-15-14-6-16(11)2/h4-6H,3,13H2,1-2H3
InChIKeyWRLGUILIAUFIGF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.09
Rot. Bonds4

About 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline

4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 63592192) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID63592192
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCCOc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C11H13FN4OS/c1-3-17-9-5-10(8(13)4-7(9)12)18-11-15-14-6-16(11)2/h4-6H,3,13H2,1-2H3
InChIKeyWRLGUILIAUFIGF-UHFFFAOYSA-N
XLogP2.09
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662824
5-Fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 55216855
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline
CID 55217625
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline
CID 55217632
4-(difluoromethoxy)-5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 55217833
5-Fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline
CID 55217835
5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55229364
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
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 63592193
4-Ethoxy-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
CID 63594146
4-(Difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
CID 63594236

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 63592192) is 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is CCOc1cc(Sc2nncn2C)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is WRLGUILIAUFIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-3-17-9-5-10(8(13)4-7(9)12)18-11-15-14-6-16(11)2/h4-6H,3,13H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 268.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 63592192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).