N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

C17H20N6O2S — CID 3241654

IUPACN,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C17H20N6O2S/c1-4-22(5-2)14(24)10-26-17-15-16(18-11-19-17)23(21-20-15)12-6-8-13(25-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3
InChIKeyREMYOBJJMIMBGD-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.18
Rot. Bonds7

About N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide

N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 3241654) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
PubChem CID3241654
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1
InChIInChI=1S/C17H20N6O2S/c1-4-22(5-2)14(24)10-26-17-15-16(18-11-19-17)23(21-20-15)12-6-8-13(25-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3
InChIKeyREMYOBJJMIMBGD-UHFFFAOYSA-N
XLogP2.18
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-3-oxobutanoate
CID 7119016
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 71572646
8-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 117653568
(3S,5R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 117653653
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 117653759
(2R,5S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 122443909
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 122443951
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
2-(5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 644940
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 654294
N'-Acetyl-2-{[1-(4-methoxyphenyl)pyrazolo[3,4-D]pyrimidin-4-YL]sulfanyl}acetohydrazide
CID 1445543
N-(4-methoxyphenyl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetamide
CID 3214193

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide (CID 3241654) is N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is CCN(CC)C(=O)CSc1ncnc2c1nnn2-c1ccc(OC)cc1.
What is the InChIKey of N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is REMYOBJJMIMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-4-22(5-2)14(24)10-26-17-15-16(18-11-19-17)23(21-20-15)12-6-8-13(25-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide?
N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 372.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 3241654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).