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

C22H21ClF2N4OS — CID 46226968

IUPAC2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride
SMILESCc1cc(CNCCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C22H20F2N4OS.ClH/c1-14-10-15(12-25-8-9-29)2-5-18(14)22-27-26-21-7-4-17(13-28(21)22)30-20-6-3-16(23)11-19(20)24;/h2-7,10-11,13,25,29H,8-9,12H2,1H3;1H
InChIKeyDRHBEIDUKOMOQJ-UHFFFAOYSA-N
MW462.95 g/mol
LogP4.64
Rot. Bonds7

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

2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride (PubChem CID 46226968) has the molecular formula C22H21ClF2N4OS and a molecular weight of 462.95 g/mol. Its IUPAC name is 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride
PubChem CID46226968
Molecular FormulaC22H21ClF2N4OS
Molecular Weight462.95 g/mol
Exact Mass462.11
IUPAC Name2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride
SMILESCc1cc(CNCCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C22H20F2N4OS.ClH/c1-14-10-15(12-25-8-9-29)2-5-18(14)22-27-26-21-7-4-17(13-28(21)22)30-20-6-3-16(23)11-19(20)24;/h2-7,10-11,13,25,29H,8-9,12H2,1H3;1H
InChIKeyDRHBEIDUKOMOQJ-UHFFFAOYSA-N
XLogP4.64
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride (CID 46226968) is 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride is Cc1cc(CNCCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride?
The InChIKey is DRHBEIDUKOMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4OS.ClH/c1-14-10-15(12-25-8-9-29)2-5-18(14)22-27-26-21-7-4-17(13-28(21)22)30-20-6-3-16(23)11-19(20)24;/h2-7,10-11,13,25,29H,8-9,12H2,1H3;1H.
What are the key properties of 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride?
2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride has a molecular weight of 462.95 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-methylphenyl]methylamino]ethanol;hydrochloride is sourced from PubChem (CID 46226968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).