2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole

C18H16N4O2S — CID 139801855

IUPAC2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole
SMILESCOc1nnc(-c2ccc(OCc3nc4ccccc4s3)cc2)n1C
InChIInChI=1S/C18H16N4O2S/c1-22-17(20-21-18(22)23-2)12-7-9-13(10-8-12)24-11-16-19-14-5-3-4-6-15(14)25-16/h3-10H,11H2,1-2H3
InChIKeyQIRDEYOXUFNURW-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.68
Rot. Bonds5

About 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole

2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole (PubChem CID 139801855) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole
PubChem CID139801855
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole
SMILESCOc1nnc(-c2ccc(OCc3nc4ccccc4s3)cc2)n1C
InChIInChI=1S/C18H16N4O2S/c1-22-17(20-21-18(22)23-2)12-7-9-13(10-8-12)24-11-16-19-14-5-3-4-6-15(14)25-16/h3-10H,11H2,1-2H3
InChIKeyQIRDEYOXUFNURW-UHFFFAOYSA-N
XLogP3.68
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 139801721
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801756
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
[2-(1,3-benzothiazol-2-ylmethoxy)-4-methoxyphenyl]methanol
CID 104631288

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole (CID 139801855) is 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole is COc1nnc(-c2ccc(OCc3nc4ccccc4s3)cc2)n1C.
What is the InChIKey of 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is QIRDEYOXUFNURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-22-17(20-21-18(22)23-2)12-7-9-13(10-8-12)24-11-16-19-14-5-3-4-6-15(14)25-16/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole?
2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 352.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 139801855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).