N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C11H12F2N4S — CID 102868809

IUPACN-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(Nc1ccc(Sc2ncn[nH]2)cc1)C(F)F
InChIInChI=1S/C11H12F2N4S/c1-7(10(12)13)16-8-2-4-9(5-3-8)18-11-14-6-15-17-11/h2-7,10,16H,1H3,(H,14,15,17)
InChIKeyLIBQHGTVKBLQOV-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.02
Rot. Bonds5

About N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 102868809) has the molecular formula C11H12F2N4S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID102868809
Molecular FormulaC11H12F2N4S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC NameN-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(Nc1ccc(Sc2ncn[nH]2)cc1)C(F)F
InChIInChI=1S/C11H12F2N4S/c1-7(10(12)13)16-8-2-4-9(5-3-8)18-11-14-6-15-17-11/h2-7,10,16H,1H3,(H,14,15,17)
InChIKeyLIBQHGTVKBLQOV-UHFFFAOYSA-N
XLogP3.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 102868809) is N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CC(Nc1ccc(Sc2ncn[nH]2)cc1)C(F)F.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is LIBQHGTVKBLQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S/c1-7(10(12)13)16-8-2-4-9(5-3-8)18-11-14-6-15-17-11/h2-7,10,16H,1H3,(H,14,15,17).
What are the key properties of N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 270.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 102868809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).