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

C10H9F3N4OS — CID 63594399

IUPAC4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCn1cnnc1Sc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C10H9F3N4OS/c1-17-4-15-16-10(17)19-8-3-7(18-9(12)13)5(11)2-6(8)14/h2-4,9H,14H2,1H3
InChIKeyHHVDHWJHLHRSIC-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.29
Rot. Bonds4

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

4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 63594399) has the molecular formula C10H9F3N4OS and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID63594399
Molecular FormulaC10H9F3N4OS
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCn1cnnc1Sc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C10H9F3N4OS/c1-17-4-15-16-10(17)19-8-3-7(18-9(12)13)5(11)2-6(8)14/h2-4,9H,14H2,1H3
InChIKeyHHVDHWJHLHRSIC-UHFFFAOYSA-N
XLogP2.29
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 63594399) is 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is Cn1cnnc1Sc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is HHVDHWJHLHRSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4OS/c1-17-4-15-16-10(17)19-8-3-7(18-9(12)13)5(11)2-6(8)14/h2-4,9H,14H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 290.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 63594399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).