3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine

C19H16F2N6OS — CID 53137336

IUPAC3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine
SMILESCCOc1ccc(Nc2nc(-c3nnn(-c4ccc(F)cc4F)c3C)ns2)cc1
InChIInChI=1S/C19H16F2N6OS/c1-3-28-14-7-5-13(6-8-14)22-19-23-18(25-29-19)17-11(2)27(26-24-17)16-9-4-12(20)10-15(16)21/h4-10H,3H2,1-2H3,(H,22,23,25)
InChIKeyDSATVQWESAXLKH-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.51
Rot. Bonds6

About 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine

3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine (PubChem CID 53137336) has the molecular formula C19H16F2N6OS and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine
PubChem CID53137336
Molecular FormulaC19H16F2N6OS
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Name3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine
SMILESCCOc1ccc(Nc2nc(-c3nnn(-c4ccc(F)cc4F)c3C)ns2)cc1
InChIInChI=1S/C19H16F2N6OS/c1-3-28-14-7-5-13(6-8-14)22-19-23-18(25-29-19)17-11(2)27(26-24-17)16-9-4-12(20)10-15(16)21/h4-10H,3H2,1-2H3,(H,22,23,25)
InChIKeyDSATVQWESAXLKH-UHFFFAOYSA-N
XLogP4.51
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
CID 50840475
N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
CID 50840457
N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941359
N-[3-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941339
6-N-(4-ethoxyphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877881
N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
CID 20941479
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
1-(2,4-difluorophenyl)-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587537
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588456
1-(2,4-difluorophenyl)-5-methyltriazol-4-amine
CID 79501941
3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 53137326
N-(2,4-difluorophenyl)-5-(4-ethoxyanilino)pyridine-3-carboxamide
CID 109245490

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine (CID 53137336) is 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine is CCOc1ccc(Nc2nc(-c3nnn(-c4ccc(F)cc4F)c3C)ns2)cc1.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is DSATVQWESAXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6OS/c1-3-28-14-7-5-13(6-8-14)22-19-23-18(25-29-19)17-11(2)27(26-24-17)16-9-4-12(20)10-15(16)21/h4-10H,3H2,1-2H3,(H,22,23,25).
What are the key properties of 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine?
3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 414.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 53137336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).