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

C16H18N4O3S2 — CID 55664892

IUPAC3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2nc(CSc3n[nH]c(=O)n3CC3CCCO3)cs2)o1
InChIInChI=1S/C16H18N4O3S2/c1-10-4-5-13(23-10)14-17-11(8-24-14)9-25-16-19-18-15(21)20(16)7-12-3-2-6-22-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,18,21)
InChIKeyRBBUXWJNQVROTL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.07
Rot. Bonds6

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

3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 55664892) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID55664892
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2nc(CSc3n[nH]c(=O)n3CC3CCCO3)cs2)o1
InChIInChI=1S/C16H18N4O3S2/c1-10-4-5-13(23-10)14-17-11(8-24-14)9-25-16-19-18-15(21)20(16)7-12-3-2-6-22-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,18,21)
InChIKeyRBBUXWJNQVROTL-UHFFFAOYSA-N
XLogP3.07
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 46445354
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
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141323
3-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141447
3-[(1-chloroisoquinolin-3-yl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139006452
3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 56790265
3-butylsulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51216084
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
N,N-dimethyl-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 78763866
4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-c2nc(CSc3n[nH]c(=O)n3CC3CCCO3)cs2)o1.
What is the InChIKey of 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RBBUXWJNQVROTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-10-4-5-13(23-10)14-17-11(8-24-14)9-25-16-19-18-15(21)20(16)7-12-3-2-6-22-12/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,18,21).
What are the key properties of 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 378.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55664892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).