4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide

C19H23BrN4O2S — CID 6603529

IUPAC4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1OC
InChIInChI=1S/C19H22N4O2S.BrH/c1-24-15-8-7-13(10-16(15)25-2)14-12-26-19(20-14)11-18-22-21-17-6-4-3-5-9-23(17)18;/h7-8,10,12H,3-6,9,11H2,1-2H3;1H
InChIKeyAUARSFSJPMIDBA-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.31
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide

4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide (PubChem CID 6603529) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
PubChem CID6603529
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
SMILESBr.COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1OC
InChIInChI=1S/C19H22N4O2S.BrH/c1-24-15-8-7-13(10-16(15)25-2)14-12-26-19(20-14)11-18-22-21-17-6-4-3-5-9-23(17)18;/h7-8,10,12H,3-6,9,11H2,1-2H3;1H
InChIKeyAUARSFSJPMIDBA-UHFFFAOYSA-N
XLogP4.31
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide (CID 6603529) is 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide is Br.COc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide?
The InChIKey is AUARSFSJPMIDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.BrH/c1-24-15-8-7-13(10-16(15)25-2)14-12-26-19(20-14)11-18-22-21-17-6-4-3-5-9-23(17)18;/h7-8,10,12H,3-6,9,11H2,1-2H3;1H.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide?
4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide has a molecular weight of 451.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 6603529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).