3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine

C19H15ClFN5S — CID 53034325

IUPAC3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
SMILESCc1ccc(C)c(-c2csc(-c3nnn(-c4ccc(F)c(Cl)c4)c3N)n2)c1
InChIInChI=1S/C19H15ClFN5S/c1-10-3-4-11(2)13(7-10)16-9-27-19(23-16)17-18(22)26(25-24-17)12-5-6-15(21)14(20)8-12/h3-9H,22H2,1-2H3
InChIKeyIIQGNXBGGJKOLS-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.05
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine

3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine (PubChem CID 53034325) has the molecular formula C19H15ClFN5S and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
PubChem CID53034325
Molecular FormulaC19H15ClFN5S
Molecular Weight399.88 g/mol
Exact Mass399.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
SMILESCc1ccc(C)c(-c2csc(-c3nnn(-c4ccc(F)c(Cl)c4)c3N)n2)c1
InChIInChI=1S/C19H15ClFN5S/c1-10-3-4-11(2)13(7-10)16-9-27-19(23-16)17-18(22)26(25-24-17)12-5-6-15(21)14(20)8-12/h3-9H,22H2,1-2H3
InChIKeyIIQGNXBGGJKOLS-UHFFFAOYSA-N
XLogP5.05
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine (CID 53034325) is 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine is Cc1ccc(C)c(-c2csc(-c3nnn(-c4ccc(F)c(Cl)c4)c3N)n2)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
The InChIKey is IIQGNXBGGJKOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5S/c1-10-3-4-11(2)13(7-10)16-9-27-19(23-16)17-18(22)26(25-24-17)12-5-6-15(21)14(20)8-12/h3-9H,22H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine has a molecular weight of 399.88 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine is sourced from PubChem (CID 53034325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).