ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H16N4O2S — CID 6458002

IUPACethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-14(21)13-9-20-15(17-11(13)2)18-16(19-20)23-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeySGCMZYNBVACSID-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 6458002) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID6458002
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-14(21)13-9-20-15(17-11(13)2)18-16(19-20)23-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeySGCMZYNBVACSID-UHFFFAOYSA-N
XLogP2.90
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 6458002) is ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C.
What is the InChIKey of ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SGCMZYNBVACSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-14(21)13-9-20-15(17-11(13)2)18-16(19-20)23-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6458002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).