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

C18H14BrN5OS — CID 53034220

IUPAC5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
SMILESCOc1ccc(-n2nnc(-c3nc(-c4ccccc4Br)cs3)c2N)cc1
InChIInChI=1S/C18H14BrN5OS/c1-25-12-8-6-11(7-9-12)24-17(20)16(22-23-24)18-21-15(10-26-18)13-4-2-3-5-14(13)19/h2-10H,20H2,1H3
InChIKeyAHQIUCNNKUEWJV-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.41
Rot. Bonds4

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

5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine (PubChem CID 53034220) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
PubChem CID53034220
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine
SMILESCOc1ccc(-n2nnc(-c3nc(-c4ccccc4Br)cs3)c2N)cc1
InChIInChI=1S/C18H14BrN5OS/c1-25-12-8-6-11(7-9-12)24-17(20)16(22-23-24)18-21-15(10-26-18)13-4-2-3-5-14(13)19/h2-10H,20H2,1H3
InChIKeyAHQIUCNNKUEWJV-UHFFFAOYSA-N
XLogP4.41
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine?
The IUPAC name of 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine (CID 53034220) is 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine.
What is the SMILES notation for 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine?
The canonical SMILES for 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine is COc1ccc(-n2nnc(-c3nc(-c4ccccc4Br)cs3)c2N)cc1.
What is the InChIKey of 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine?
The InChIKey is AHQIUCNNKUEWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-25-12-8-6-11(7-9-12)24-17(20)16(22-23-24)18-21-15(10-26-18)13-4-2-3-5-14(13)19/h2-10H,20H2,1H3.
What are the key properties of 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine?
5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine has a molecular weight of 428.32 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)triazol-4-amine is sourced from PubChem (CID 53034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).