3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

C13H18N4O2S2 — CID 56790265

IUPAC3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ncsc1CCSc1n[nH]c(=O)n1CC1CCCO1
InChIInChI=1S/C13H18N4O2S2/c1-9-11(21-8-14-9)4-6-20-13-16-15-12(18)17(13)7-10-3-2-5-19-10/h8,10H,2-7H2,1H3,(H,15,18)
InChIKeyPYTWRINPZIIQPP-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.85
Rot. Bonds6

About 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 56790265) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID56790265
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ncsc1CCSc1n[nH]c(=O)n1CC1CCCO1
InChIInChI=1S/C13H18N4O2S2/c1-9-11(21-8-14-9)4-6-20-13-16-15-12(18)17(13)7-10-3-2-5-19-10/h8,10H,2-7H2,1H3,(H,15,18)
InChIKeyPYTWRINPZIIQPP-UHFFFAOYSA-N
XLogP1.85
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685
4-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252684
3-[3-(2-chlorophenyl)sulfanylpropylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 94737126
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55664892
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141323
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
N-methyl-N-[4-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 95350197
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 56790265) is 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is Cc1ncsc1CCSc1n[nH]c(=O)n1CC1CCCO1.
What is the InChIKey of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is PYTWRINPZIIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-9-11(21-8-14-9)4-6-20-13-16-15-12(18)17(13)7-10-3-2-5-19-10/h8,10H,2-7H2,1H3,(H,15,18).
What are the key properties of 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 326.45 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56790265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).