2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C15H21N5O3S2 — CID 3349140

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N5O3S2/c1-4-19(12-5-6-25(22,23)9-12)13(21)8-24-15-17-14-16-10(2)7-11(3)20(14)18-15/h7,12H,4-6,8-9H2,1-3H3
InChIKeyGNHAAOVZKNNSKU-UHFFFAOYSA-N
MW383.50 g/mol
LogP0.87
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 3349140) has the molecular formula C15H21N5O3S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID3349140
Molecular FormulaC15H21N5O3S2
Molecular Weight383.50 g/mol
Exact Mass383.11
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N5O3S2/c1-4-19(12-5-6-25(22,23)9-12)13(21)8-24-15-17-14-16-10(2)7-11(3)20(14)18-15/h7,12H,4-6,8-9H2,1-3H3
InChIKeyGNHAAOVZKNNSKU-UHFFFAOYSA-N
XLogP0.87
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Acetamide, N-cyclohexyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-
CID 719034
1-(3,5-Dimethylpiperidin-1-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3678360
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4519994
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-({[5-(Butylthio)-1,3,4-oxadiazol-2-yl]methyl}thio)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818169
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2587038
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 2998489
2-({[5-(Sec-butylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 5063856
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24980749
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 757642
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2510869
Ethyl 4-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 2531821

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 3349140) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is GNHAAOVZKNNSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S2/c1-4-19(12-5-6-25(22,23)9-12)13(21)8-24-15-17-14-16-10(2)7-11(3)20(14)18-15/h7,12H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 383.50 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 3349140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).