3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol

C13H16F2N4OS — CID 66268543

IUPAC3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2ccc(SC(F)F)cc2)nn1
InChIInChI=1S/C13H16F2N4OS/c14-13(15)21-12-4-2-10(3-5-12)16-8-11-9-19(18-17-11)6-1-7-20/h2-5,9,13,16,20H,1,6-8H2
InChIKeyLGDHMTJBIGGPEI-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.59
Rot. Bonds8

About 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 66268543) has the molecular formula C13H16F2N4OS and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol
PubChem CID66268543
Molecular FormulaC13H16F2N4OS
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2ccc(SC(F)F)cc2)nn1
InChIInChI=1S/C13H16F2N4OS/c14-13(15)21-12-4-2-10(3-5-12)16-8-11-9-19(18-17-11)6-1-7-20/h2-5,9,13,16,20H,1,6-8H2
InChIKeyLGDHMTJBIGGPEI-UHFFFAOYSA-N
XLogP2.59
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol (CID 66268543) is 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNc2ccc(SC(F)F)cc2)nn1.
What is the InChIKey of 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is LGDHMTJBIGGPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4OS/c14-13(15)21-12-4-2-10(3-5-12)16-8-11-9-19(18-17-11)6-1-7-20/h2-5,9,13,16,20H,1,6-8H2.
What are the key properties of 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 314.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66268543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).