1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride

C21H18ClF2N3O2S — CID 46226939

IUPAC1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride
SMILESCc1cc(C(O)CO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C21H17F2N3O2S.ClH/c1-12-8-13(18(28)11-27)2-5-16(12)21-25-24-20-7-4-15(10-26(20)21)29-19-6-3-14(22)9-17(19)23;/h2-10,18,27-28H,11H2,1H3;1H
InChIKeyBBIAGHXHPFRZTH-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.58
Rot. Bonds5

About 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride

1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride (PubChem CID 46226939) has the molecular formula C21H18ClF2N3O2S and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride
PubChem CID46226939
Molecular FormulaC21H18ClF2N3O2S
Molecular Weight449.91 g/mol
Exact Mass449.08
IUPAC Name1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride
SMILESCc1cc(C(O)CO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C21H17F2N3O2S.ClH/c1-12-8-13(18(28)11-27)2-5-16(12)21-25-24-20-7-4-15(10-26(20)21)29-19-6-3-14(22)9-17(19)23;/h2-10,18,27-28H,11H2,1H3;1H
InChIKeyBBIAGHXHPFRZTH-UHFFFAOYSA-N
XLogP4.58
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride?
The IUPAC name of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride (CID 46226939) is 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride.
What is the SMILES notation for 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride?
The canonical SMILES for 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride is Cc1cc(C(O)CO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride?
The InChIKey is BBIAGHXHPFRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S.ClH/c1-12-8-13(18(28)11-27)2-5-16(12)21-25-24-20-7-4-15(10-26(20)21)29-19-6-3-14(22)9-17(19)23;/h2-10,18,27-28H,11H2,1H3;1H.
What are the key properties of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride?
1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride has a molecular weight of 449.91 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]ethane-1,2-diol;hydrochloride is sourced from PubChem (CID 46226939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).