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

C15H18N4OS2 — CID 7113453

IUPAC3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C15H18N4OS2/c1-3-4-9-21-14-17-16-13(18(14)2)10-19-11-7-5-6-8-12(11)22-15(19)20/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDGFOBQQGBTYVKF-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.13
Rot. Bonds6

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

3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 7113453) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID7113453
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C15H18N4OS2/c1-3-4-9-21-14-17-16-13(18(14)2)10-19-11-7-5-6-8-12(11)22-15(19)20/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDGFOBQQGBTYVKF-UHFFFAOYSA-N
XLogP3.13
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (CID 7113453) is 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is CCCCSc1nnc(Cn2c(=O)sc3ccccc32)n1C.
What is the InChIKey of 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is DGFOBQQGBTYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-3-4-9-21-14-17-16-13(18(14)2)10-19-11-7-5-6-8-12(11)22-15(19)20/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 334.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 7113453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).