2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole

C16H12N4OS — CID 50849775

IUPAC2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1-n1cnnc1
InChIInChI=1S/C16H12N4OS/c1-21-14-7-6-11(8-13(14)20-9-17-18-10-20)16-19-12-4-2-3-5-15(12)22-16/h2-10H,1H3
InChIKeyCXKUJHWZRREFMW-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.55
Rot. Bonds3

About 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole

2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole (PubChem CID 50849775) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
PubChem CID50849775
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1-n1cnnc1
InChIInChI=1S/C16H12N4OS/c1-21-14-7-6-11(8-13(14)20-9-17-18-10-20)16-19-12-4-2-3-5-15(12)22-16/h2-10H,1H3
InChIKeyCXKUJHWZRREFMW-UHFFFAOYSA-N
XLogP3.55
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
1-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879989
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
5-(1,3-benzothiazol-2-yl)-2-(methoxymethoxy)aniline
CID 71567260
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126
[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl] 2-iodobenzoate
CID 126257735

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole (CID 50849775) is 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole is COc1ccc(-c2nc3ccccc3s2)cc1-n1cnnc1.
What is the InChIKey of 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole?
The InChIKey is CXKUJHWZRREFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-21-14-7-6-11(8-13(14)20-9-17-18-10-20)16-19-12-4-2-3-5-15(12)22-16/h2-10H,1H3.
What are the key properties of 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole?
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole has a molecular weight of 308.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 50849775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).