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

C13H14N4OS2 — CID 2576421

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc3ccccc3s2)n[nH]c1=O
InChIInChI=1S/C13H14N4OS2/c1-2-7-17-12(18)15-16-13(17)19-8-11-14-9-5-3-4-6-10(9)20-11/h3-6H,2,7-8H2,1H3,(H,15,18)
InChIKeyCMERELDMWSBSHX-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.88
Rot. Bonds5

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

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2576421) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2576421
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc3ccccc3s2)n[nH]c1=O
InChIInChI=1S/C13H14N4OS2/c1-2-7-17-12(18)15-16-13(17)19-8-11-14-9-5-3-4-6-10(9)20-11/h3-6H,2,7-8H2,1H3,(H,15,18)
InChIKeyCMERELDMWSBSHX-UHFFFAOYSA-N
XLogP2.88
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 102988910
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596
3-[(E)-3-phenylprop-2-enyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8629955
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 31056588
3-(2-aminoquinazolin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80883153
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63582173
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 2576421) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc3ccccc3s2)n[nH]c1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CMERELDMWSBSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-2-7-17-12(18)15-16-13(17)19-8-11-14-9-5-3-4-6-10(9)20-11/h3-6H,2,7-8H2,1H3,(H,15,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2576421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).