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

C10H10F2N4S — CID 55225292

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline
SMILESCc1nnc(Sc2c(N)ccc(F)c2F)n1C
InChIInChI=1S/C10H10F2N4S/c1-5-14-15-10(16(5)2)17-9-7(13)4-3-6(11)8(9)12/h3-4H,13H2,1-2H3
InChIKeyPMBSOWPUJZWVKK-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.14
Rot. Bonds2

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline (PubChem CID 55225292) has the molecular formula C10H10F2N4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline
PubChem CID55225292
Molecular FormulaC10H10F2N4S
Molecular Weight256.28 g/mol
Exact Mass256.06
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline
SMILESCc1nnc(Sc2c(N)ccc(F)c2F)n1C
InChIInChI=1S/C10H10F2N4S/c1-5-14-15-10(16(5)2)17-9-7(13)4-3-6(11)8(9)12/h3-4H,13H2,1-2H3
InChIKeyPMBSOWPUJZWVKK-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.14
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]-3,4-difluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline (CID 55225292) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline is Cc1nnc(Sc2c(N)ccc(F)c2F)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline?
The InChIKey is PMBSOWPUJZWVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4S/c1-5-14-15-10(16(5)2)17-9-7(13)4-3-6(11)8(9)12/h3-4H,13H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-difluoroaniline has a molecular weight of 256.28 g/mol, XLogP of 2.14, 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]-3,4-difluoroaniline is sourced from PubChem (CID 55225292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).