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

C16H18N6OS — CID 1434077

IUPAC2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)nnc12
InChIInChI=1S/C16H18N6OS/c1-3-12-10(2)18-15(17)22-14(12)20-21-16(22)24-9-13(23)19-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,17,18)(H,19,23)
InChIKeyHEVNRMGCNLBWCB-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.31
Rot. Bonds5

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

2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 1434077) has the molecular formula C16H18N6OS and a molecular weight of 342.43 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-phenylacetamide.

Molecular Properties

Compound Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID1434077
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide
SMILESCCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)nnc12
InChIInChI=1S/C16H18N6OS/c1-3-12-10(2)18-15(17)22-14(12)20-21-16(22)24-9-13(23)19-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,17,18)(H,19,23)
InChIKeyHEVNRMGCNLBWCB-UHFFFAOYSA-N
XLogP2.31
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-phenylacetamide?
The IUPAC name of 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide (CID 1434077) is 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide.
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-phenylacetamide?
The canonical SMILES for 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide is CCc1c(C)nc(N)n2c(SCC(=O)Nc3ccccc3)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-phenylacetamide?
The InChIKey is HEVNRMGCNLBWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-3-12-10(2)18-15(17)22-14(12)20-21-16(22)24-9-13(23)19-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,17,18)(H,19,23).
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-phenylacetamide?
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 342.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 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-phenylacetamide is sourced from PubChem (CID 1434077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).