3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine

C19H16ClN5O2S — CID 45499225

IUPAC3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine
SMILESCOc1cc(OC)c(-n2nnc(-c3nc(-c4ccccc4)cs3)c2N)cc1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-26-15-9-16(27-2)14(8-12(15)20)25-18(21)17(23-24-25)19-22-13(10-28-19)11-6-4-3-5-7-11/h3-10H,21H2,1-2H3
InChIKeyLQCQWYSRGLFDQA-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.31
Rot. Bonds5

About 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine

3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine (PubChem CID 45499225) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine
PubChem CID45499225
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine
SMILESCOc1cc(OC)c(-n2nnc(-c3nc(-c4ccccc4)cs3)c2N)cc1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-26-15-9-16(27-2)14(8-12(15)20)25-18(21)17(23-24-25)19-22-13(10-28-19)11-6-4-3-5-7-11/h3-10H,21H2,1-2H3
InChIKeyLQCQWYSRGLFDQA-UHFFFAOYSA-N
XLogP4.31
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 45499510
3-(3-chloro-4-methylphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]triazol-4-amine
CID 45499545
5-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034218
5-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenyltriazol-4-amine
CID 53034207
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
3-(4-chlorophenyl)-5-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-amine
CID 53034271
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine
CID 53082546
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
5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
CID 53034220
5-(4-methyl-1,3-thiazol-2-yl)-3-phenyltriazol-4-amine
CID 46197538
5-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)triazol-4-amine
CID 53082527

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine?
The IUPAC name of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine (CID 45499225) is 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine is COc1cc(OC)c(-n2nnc(-c3nc(-c4ccccc4)cs3)c2N)cc1Cl.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine?
The InChIKey is LQCQWYSRGLFDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-26-15-9-16(27-2)14(8-12(15)20)25-18(21)17(23-24-25)19-22-13(10-28-19)11-6-4-3-5-7-11/h3-10H,21H2,1-2H3.
What are the key properties of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine?
3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine has a molecular weight of 413.89 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dimethoxyphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)triazol-4-amine is sourced from PubChem (CID 45499225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).