6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine

C24H25F2N5OS — CID 134516447

IUPAC6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC(C)C)c3nnc(C)n3c2)c1
InChIInChI=1S/C24H25F2N5OS/c1-5-33-30-18-7-9-22(32-23-8-6-17(25)11-20(23)26)19(12-18)16-10-21(27-14(2)3)24-29-28-15(4)31(24)13-16/h6-14,27,30H,5H2,1-4H3
InChIKeyHXSVMWFIPHKIJS-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.68
Rot. Bonds8

About 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine

6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine (PubChem CID 134516447) has the molecular formula C24H25F2N5OS and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
PubChem CID134516447
Molecular FormulaC24H25F2N5OS
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC(C)C)c3nnc(C)n3c2)c1
InChIInChI=1S/C24H25F2N5OS/c1-5-33-30-18-7-9-22(32-23-8-6-17(25)11-20(23)26)19(12-18)16-10-21(27-14(2)3)24-29-28-15(4)31(24)13-16/h6-14,27,30H,5H2,1-4H3
InChIKeyHXSVMWFIPHKIJS-UHFFFAOYSA-N
XLogP6.68
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 134516661
N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 155679987
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
CID 134516559
N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 134516413
4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
CID 134516562
4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
CID 134516597
N-[4-(2,4-difluorophenoxy)-3-[8-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
CID 134516422
4-(2,4-difluorophenoxy)-3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-ylaniline;propane
CID 142345382
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 134516421
4-ethoxy-N-[6-(5-fluoro-2-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide
CID 155519118

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
The IUPAC name of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine (CID 134516447) is 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine.
What is the SMILES notation for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
The canonical SMILES for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine is CCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC(C)C)c3nnc(C)n3c2)c1.
What is the InChIKey of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
The InChIKey is HXSVMWFIPHKIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5OS/c1-5-33-30-18-7-9-22(32-23-8-6-17(25)11-20(23)26)19(12-18)16-10-21(27-14(2)3)24-29-28-15(4)31(24)13-16/h6-14,27,30H,5H2,1-4H3.
What are the key properties of 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine?
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine has a molecular weight of 469.56 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine is sourced from PubChem (CID 134516447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).