tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate

C16H26N4O4S — CID 86802225

IUPACtert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CSc2n[nH]c(=O)n2CC2CCCO2)C1
InChIInChI=1S/C16H26N4O4S/c1-16(2,3)24-15(22)19-7-11(8-19)10-25-14-18-17-13(21)20(14)9-12-5-4-6-23-12/h11-12H,4-10H2,1-3H3,(H,17,21)
InChIKeyWCSKZDABYWDLIK-UHFFFAOYSA-N
MW370.48 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate

tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate (PubChem CID 86802225) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate
PubChem CID86802225
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Nametert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CSc2n[nH]c(=O)n2CC2CCCO2)C1
InChIInChI=1S/C16H26N4O4S/c1-16(2,3)24-15(22)19-7-11(8-19)10-25-14-18-17-13(21)20(14)9-12-5-4-6-23-12/h11-12H,4-10H2,1-3H3,(H,17,21)
InChIKeyWCSKZDABYWDLIK-UHFFFAOYSA-N
XLogP1.71
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 124817316
methyl N-[2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9376162
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9376273
tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 99811282
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
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
(2R)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376133
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 51141341
3-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51141402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate (CID 86802225) is tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CSc2n[nH]c(=O)n2CC2CCCO2)C1.
What is the InChIKey of tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate?
The InChIKey is WCSKZDABYWDLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-16(2,3)24-15(22)19-7-11(8-19)10-25-14-18-17-13(21)20(14)9-12-5-4-6-23-12/h11-12H,4-10H2,1-3H3,(H,17,21).
What are the key properties of tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate is sourced from PubChem (CID 86802225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).