2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide

C14H22N6OS — CID 1434096

IUPAC2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)N(CC)CC)nnc12
InChIInChI=1S/C14H22N6OS/c1-5-10-9(4)16-13(15)20-12(10)17-18-14(20)22-8-11(21)19(6-2)7-3/h5-8H2,1-4H3,(H2,15,16)
InChIKeyXGDDTGKOQVJRCX-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.54
Rot. Bonds6

About 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 1434096) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID1434096
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)N(CC)CC)nnc12
InChIInChI=1S/C14H22N6OS/c1-5-10-9(4)16-13(15)20-12(10)17-18-14(20)22-8-11(21)19(6-2)7-3/h5-8H2,1-4H3,(H2,15,16)
InChIKeyXGDDTGKOQVJRCX-UHFFFAOYSA-N
XLogP1.54
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide (CID 1434096) is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide is CCc1c(C)nc(N)n2c(SCC(=O)N(CC)CC)nnc12.
What is the InChIKey of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is XGDDTGKOQVJRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-5-10-9(4)16-13(15)20-12(10)17-18-14(20)22-8-11(21)19(6-2)7-3/h5-8H2,1-4H3,(H2,15,16).
What are the key properties of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide?
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 322.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1434096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).