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

C18H20N4OS — CID 2374066

IUPAC4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESCOc1ccccc1-c1csc(Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C18H20N4OS/c1-23-15-8-5-4-7-13(15)14-12-24-18(19-14)11-17-21-20-16-9-3-2-6-10-22(16)17/h4-5,7-8,12H,2-3,6,9-11H2,1H3
InChIKeyZAWHIQHVPUEJQZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.73
Rot. Bonds4

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

4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (PubChem CID 2374066) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
PubChem CID2374066
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESCOc1ccccc1-c1csc(Cc2nnc3n2CCCCC3)n1
InChIInChI=1S/C18H20N4OS/c1-23-15-8-5-4-7-13(15)14-12-24-18(19-14)11-17-21-20-16-9-3-2-6-10-22(16)17/h4-5,7-8,12H,2-3,6,9-11H2,1H3
InChIKeyZAWHIQHVPUEJQZ-UHFFFAOYSA-N
XLogP3.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 654599
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234281
4-({[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1300486
2-[[5-(2-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2078590
4-(4-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2354223
4-[[5-(2-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 2526869
2-(4-Chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2529706
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
4-[4-(difluoromethoxy)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole;hydrobromide
CID 6603562
2-(4-Ethoxyphenyl)-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 25589663
4-[[5-(4-Methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2392016
4-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2353877

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (CID 2374066) is 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is COc1ccccc1-c1csc(Cc2nnc3n2CCCCC3)n1.
What is the InChIKey of 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The InChIKey is ZAWHIQHVPUEJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-23-15-8-5-4-7-13(15)14-12-24-18(19-14)11-17-21-20-16-9-3-2-6-10-22(16)17/h4-5,7-8,12H,2-3,6,9-11H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole has a molecular weight of 340.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 2374066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).