3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C14H19N5O3S2 — CID 72928157

IUPAC3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCOCc1nc(CSc2ncccn2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H19N5O3S2/c1-2-22-8-12-17-13(9-23-14-15-5-3-6-16-14)19(18-12)11-4-7-24(20,21)10-11/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyPRQFCJJKKIQFCN-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.26
Rot. Bonds7

About 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72928157) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72928157
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Name3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCOCc1nc(CSc2ncccn2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H19N5O3S2/c1-2-22-8-12-17-13(9-23-14-15-5-3-6-16-14)19(18-12)11-4-7-24(20,21)10-11/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyPRQFCJJKKIQFCN-UHFFFAOYSA-N
XLogP1.26
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97188558
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97455429
N-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9291786
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72902830
5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide
CID 166371703
3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72890643
3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399485
(3S)-3-(4-methoxy-3-methylpyrazolo[3,4-b]quinolin-1-yl)thiolane 1,1-dioxide
CID 124927900
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 72872447
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72928157) is 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CCOCc1nc(CSc2ncccn2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is PRQFCJJKKIQFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-2-22-8-12-17-13(9-23-14-15-5-3-6-16-14)19(18-12)11-4-7-24(20,21)10-11/h3,5-6,11H,2,4,7-10H2,1H3.
What are the key properties of 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 369.47 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72928157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).