3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C15H12N4O2S2 — CID 2814821

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nc3ccccc3s2)n1Cc1ccco1
InChIInChI=1S/C15H12N4O2S2/c20-14-17-18-15(19(14)8-10-4-3-7-21-10)22-9-13-16-11-5-1-2-6-12(11)23-13/h1-7H,8-9H2,(H,17,20)
InChIKeyVOLYIZDFBJYHJA-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.11
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 2814821) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID2814821
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nc3ccccc3s2)n1Cc1ccco1
InChIInChI=1S/C15H12N4O2S2/c20-14-17-18-15(19(14)8-10-4-3-7-21-10)22-9-13-16-11-5-1-2-6-12(11)23-13/h1-7H,8-9H2,(H,17,20)
InChIKeyVOLYIZDFBJYHJA-UHFFFAOYSA-N
XLogP3.11
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 2814821) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2nc3ccccc3s2)n1Cc1ccco1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VOLYIZDFBJYHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c20-14-17-18-15(19(14)8-10-4-3-7-21-10)22-9-13-16-11-5-1-2-6-12(11)23-13/h1-7H,8-9H2,(H,17,20).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 344.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).