5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine

C20H16F3N5OS — CID 45499383

IUPAC5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
SMILESCCOc1ccc(-c2csc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3N)n2)cc1
InChIInChI=1S/C20H16F3N5OS/c1-2-29-15-8-6-12(7-9-15)16-11-30-19(25-16)17-18(24)28(27-26-17)14-5-3-4-13(10-14)20(21,22)23/h3-11H,2,24H2,1H3
InChIKeyARYUPXAUJQHCSZ-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.06
Rot. Bonds5

About 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine

5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine (PubChem CID 45499383) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine.

Molecular Properties

Compound Name5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
PubChem CID45499383
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC Name5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
SMILESCCOc1ccc(-c2csc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3N)n2)cc1
InChIInChI=1S/C20H16F3N5OS/c1-2-29-15-8-6-12(7-9-15)16-11-30-19(25-16)17-18(24)28(27-26-17)14-5-3-4-13(10-14)20(21,22)23/h3-11H,2,24H2,1H3
InChIKeyARYUPXAUJQHCSZ-UHFFFAOYSA-N
XLogP5.06
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 53034207
5-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)triazol-4-amine
CID 53082527
5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 45499510
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine
CID 53082546
3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine
CID 45499545
5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine
CID 53034314
5-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034218
5-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 759754
5-(3,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
CID 2053193
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034257
3-(4-chlorophenyl)-5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
CID 53034271
5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034256

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine?
The IUPAC name of 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine (CID 45499383) is 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine.
What is the SMILES notation for 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine?
The canonical SMILES for 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine is CCOc1ccc(-c2csc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3N)n2)cc1.
What is the InChIKey of 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine?
The InChIKey is ARYUPXAUJQHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-2-29-15-8-6-12(7-9-15)16-11-30-19(25-16)17-18(24)28(27-26-17)14-5-3-4-13(10-14)20(21,22)23/h3-11H,2,24H2,1H3.
What are the key properties of 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine?
5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine has a molecular weight of 431.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine is sourced from PubChem (CID 45499383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).