6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

C18H18ClF2N3S — CID 46227809

IUPAC6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESC=CCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C18H17F2N3S.ClH/c1-4-9-18(2,3)17-22-21-16-8-6-13(11-23(16)17)24-15-7-5-12(19)10-14(15)20;/h4-8,10-11H,1,9H2,2-3H3;1H
InChIKeyDPIYTCQGFANXRZ-UHFFFAOYSA-N
MW381.88 g/mol
LogP5.43
Rot. Bonds5

About 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (PubChem CID 46227809) has the molecular formula C18H18ClF2N3S and a molecular weight of 381.88 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
PubChem CID46227809
Molecular FormulaC18H18ClF2N3S
Molecular Weight381.88 g/mol
Exact Mass381.09
IUPAC Name6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESC=CCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl
InChIInChI=1S/C18H17F2N3S.ClH/c1-4-9-18(2,3)17-22-21-16-8-6-13(11-23(16)17)24-15-7-5-12(19)10-14(15)20;/h4-8,10-11H,1,9H2,2-3H3;1H
InChIKeyDPIYTCQGFANXRZ-UHFFFAOYSA-N
XLogP5.43
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (CID 46227809) is 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is C=CCC(C)(C)c1nnc2ccc(Sc3ccc(F)cc3F)cn12.Cl.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The InChIKey is DPIYTCQGFANXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S.ClH/c1-4-9-18(2,3)17-22-21-16-8-6-13(11-23(16)17)24-15-7-5-12(19)10-14(15)20;/h4-8,10-11H,1,9H2,2-3H3;1H.
What are the key properties of 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride has a molecular weight of 381.88 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfanyl-3-(2-methylpent-4-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is sourced from PubChem (CID 46227809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).