2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one

C18H16N4O2S — CID 139801721

IUPAC2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(OCc3nc4ccccc4s3)cc2)c(=O)n1C
InChIInChI=1S/C18H16N4O2S/c1-12-20-22(18(23)21(12)2)13-7-9-14(10-8-13)24-11-17-19-15-5-3-4-6-16(15)25-17/h3-10H,11H2,1-2H3
InChIKeyBZHUWWJLCBIIGP-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.07
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 139801721) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID139801721
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(OCc3nc4ccccc4s3)cc2)c(=O)n1C
InChIInChI=1S/C18H16N4O2S/c1-12-20-22(18(23)21(12)2)13-7-9-14(10-8-13)24-11-17-19-15-5-3-4-6-16(15)25-17/h3-10H,11H2,1-2H3
InChIKeyBZHUWWJLCBIIGP-UHFFFAOYSA-N
XLogP3.07
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837
2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801756
2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801855
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
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-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
7-(1,3-benzothiazol-2-ylmethoxy)chromen-2-one
CID 2705029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 139801721) is 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(OCc3nc4ccccc4s3)cc2)c(=O)n1C.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is BZHUWWJLCBIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-20-22(18(23)21(12)2)13-7-9-14(10-8-13)24-11-17-19-15-5-3-4-6-16(15)25-17/h3-10H,11H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 352.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139801721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).