3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one

C17H14N4OS — CID 58828715

IUPAC3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2ccc(C(c3ccccc3)n3cncn3)cc21
InChIInChI=1S/C17H14N4OS/c1-20-14-9-13(7-8-15(14)23-17(20)22)16(21-11-18-10-19-21)12-5-3-2-4-6-12/h2-11,16H,1H3
InChIKeyNQBRGUABUABXNV-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.83
Rot. Bonds3

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

3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 58828715) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID58828715
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2ccc(C(c3ccccc3)n3cncn3)cc21
InChIInChI=1S/C17H14N4OS/c1-20-14-9-13(7-8-15(14)23-17(20)22)16(21-11-18-10-19-21)12-5-3-2-4-6-12/h2-11,16H,1H3
InChIKeyNQBRGUABUABXNV-UHFFFAOYSA-N
XLogP2.83
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one (CID 58828715) is 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2ccc(C(c3ccccc3)n3cncn3)cc21.
What is the InChIKey of 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is NQBRGUABUABXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-20-14-9-13(7-8-15(14)23-17(20)22)16(21-11-18-10-19-21)12-5-3-2-4-6-12/h2-11,16H,1H3.
What are the key properties of 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one?
3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 322.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 58828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).