2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline

C10H11FN4S — CID 63538232

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline
SMILESCc1nnc(Sc2ccc(F)cc2N)n1C
InChIInChI=1S/C10H11FN4S/c1-6-13-14-10(15(6)2)16-9-4-3-7(11)5-8(9)12/h3-5H,12H2,1-2H3
InChIKeyXFAOXNRFMQYSEX-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.00
Rot. Bonds2

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline (PubChem CID 63538232) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline
PubChem CID63538232
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline
SMILESCc1nnc(Sc2ccc(F)cc2N)n1C
InChIInChI=1S/C10H11FN4S/c1-6-13-14-10(15(6)2)16-9-4-3-7(11)5-8(9)12/h3-5H,12H2,1-2H3
InChIKeyXFAOXNRFMQYSEX-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline (CID 63538232) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline is Cc1nnc(Sc2ccc(F)cc2N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline?
The InChIKey is XFAOXNRFMQYSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-6-13-14-10(15(6)2)16-9-4-3-7(11)5-8(9)12/h3-5H,12H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline has a molecular weight of 238.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoroaniline is sourced from PubChem (CID 63538232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).