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

C14H16N4OS2 — CID 5309661

IUPAC3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C14H16N4OS2/c1-3-8-20-13-16-15-12(17(13)2)9-18-10-6-4-5-7-11(10)21-14(18)19/h4-7H,3,8-9H2,1-2H3
InChIKeyVIKNSRJCTKNKCE-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.74
Rot. Bonds5

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

3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 5309661) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID5309661
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC Name3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C14H16N4OS2/c1-3-8-20-13-16-15-12(17(13)2)9-18-10-6-4-5-7-11(10)21-14(18)19/h4-7H,3,8-9H2,1-2H3
InChIKeyVIKNSRJCTKNKCE-UHFFFAOYSA-N
XLogP2.74
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (CID 5309661) is 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C.
What is the InChIKey of 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is VIKNSRJCTKNKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-3-8-20-13-16-15-12(17(13)2)9-18-10-6-4-5-7-11(10)21-14(18)19/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 320.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5309661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).