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

C25H21N5OS — CID 53082546

IUPAC5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine
SMILESCc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3N)n2)cc1
InChIInChI=1S/C25H21N5OS/c1-17-7-9-19(10-8-17)22-16-32-25(27-22)23-24(26)30(29-28-23)20-11-13-21(14-12-20)31-15-18-5-3-2-4-6-18/h2-14,16H,15,26H2,1H3
InChIKeyLLXBNVGTPLXOAC-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.53
Rot. Bonds6

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

5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine (PubChem CID 53082546) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine
PubChem CID53082546
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine
SMILESCc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3N)n2)cc1
InChIInChI=1S/C25H21N5OS/c1-17-7-9-19(10-8-17)22-16-32-25(27-22)23-24(26)30(29-28-23)20-11-13-21(14-12-20)31-15-18-5-3-2-4-6-18/h2-14,16H,15,26H2,1H3
InChIKeyLLXBNVGTPLXOAC-UHFFFAOYSA-N
XLogP5.53
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine?
The IUPAC name of 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine (CID 53082546) is 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine.
What is the SMILES notation for 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine?
The canonical SMILES for 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine is Cc1ccc(-c2csc(-c3nnn(-c4ccc(OCc5ccccc5)cc4)c3N)n2)cc1.
What is the InChIKey of 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine?
The InChIKey is LLXBNVGTPLXOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-17-7-9-19(10-8-17)22-16-32-25(27-22)23-24(26)30(29-28-23)20-11-13-21(14-12-20)31-15-18-5-3-2-4-6-18/h2-14,16H,15,26H2,1H3.
What are the key properties of 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine?
5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine has a molecular weight of 439.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)triazol-4-amine is sourced from PubChem (CID 53082546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).