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

C19H16ClN5OS — CID 45499545

IUPAC3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine
SMILESCOc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(Cl)c4)c3N)n2)cc1
InChIInChI=1S/C19H16ClN5OS/c1-11-3-6-13(9-15(11)20)25-18(21)17(23-24-25)19-22-16(10-27-19)12-4-7-14(26-2)8-5-12/h3-10H,21H2,1-2H3
InChIKeyACBPPZIHJNTKTR-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.61
Rot. Bonds4

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

3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine (PubChem CID 45499545) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine
PubChem CID45499545
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine
SMILESCOc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(Cl)c4)c3N)n2)cc1
InChIInChI=1S/C19H16ClN5OS/c1-11-3-6-13(9-15(11)20)25-18(21)17(23-24-25)19-22-16(10-27-19)12-4-7-14(26-2)8-5-12/h3-10H,21H2,1-2H3
InChIKeyACBPPZIHJNTKTR-UHFFFAOYSA-N
XLogP4.61
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034218
5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 45499510
5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylphenyl)triazol-4-amine
CID 53034314
3-(3-chloro-4-fluorophenyl)-5-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
CID 53034325
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034257
5-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)triazol-4-amine
CID 53034256
3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine
CID 45499225
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine
CID 53082546
5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034220
3-(4-chlorophenyl)-5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
CID 53034271
5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 53034207
5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]triazol-4-amine
CID 45499383

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine (CID 45499545) is 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine is COc1ccc(-c2csc(-c3nnn(-c4ccc(C)c(Cl)c4)c3N)n2)cc1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
The InChIKey is ACBPPZIHJNTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-11-3-6-13(9-15(11)20)25-18(21)17(23-24-25)19-22-16(10-27-19)12-4-7-14(26-2)8-5-12/h3-10H,21H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine?
3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine has a molecular weight of 397.89 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine is sourced from PubChem (CID 45499545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).