5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine

C20H18FN5S — CID 53034314

IUPAC5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine
SMILESCCc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(F)c4)c3N)n2)cc1
InChIInChI=1S/C20H18FN5S/c1-3-13-5-7-14(8-6-13)17-11-27-20(23-17)18-19(22)26(25-24-18)15-9-4-12(2)16(21)10-15/h4-11H,3,22H2,1-2H3
InChIKeyDJEFXNVPVLLVSV-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.65
Rot. Bonds4

About 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine

5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine (PubChem CID 53034314) has the molecular formula C20H18FN5S and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine
PubChem CID53034314
Molecular FormulaC20H18FN5S
Molecular Weight379.46 g/mol
Exact Mass379.13
IUPAC Name5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine
SMILESCCc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(F)c4)c3N)n2)cc1
InChIInChI=1S/C20H18FN5S/c1-3-13-5-7-14(8-6-13)17-11-27-20(23-17)18-19(22)26(25-24-18)15-9-4-12(2)16(21)10-15/h4-11H,3,22H2,1-2H3
InChIKeyDJEFXNVPVLLVSV-UHFFFAOYSA-N
XLogP4.65
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine?
The IUPAC name of 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine (CID 53034314) is 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine.
What is the SMILES notation for 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine?
The canonical SMILES for 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine is CCc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(F)c4)c3N)n2)cc1.
What is the InChIKey of 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine?
The InChIKey is DJEFXNVPVLLVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S/c1-3-13-5-7-14(8-6-13)17-11-27-20(23-17)18-19(22)26(25-24-18)15-9-4-12(2)16(21)10-15/h4-11H,3,22H2,1-2H3.
What are the key properties of 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine?
5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine has a molecular weight of 379.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine is sourced from PubChem (CID 53034314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).