N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C16H20N8O2 — CID 91760309

IUPACN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2nnc3nc(C)ccn23)C1
InChIInChI=1S/C16H20N8O2/c1-3-23-12(8-25)19-20-13(23)10-6-11(7-10)18-15(26)14-21-22-16-17-9(2)4-5-24(14)16/h4-5,10-11,25H,3,6-8H2,1-2H3,(H,18,26)
InChIKeyLNHZPJDWQUZMKL-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.21
Rot. Bonds5

About N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 91760309) has the molecular formula C16H20N8O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID91760309
Molecular FormulaC16H20N8O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2nnc3nc(C)ccn23)C1
InChIInChI=1S/C16H20N8O2/c1-3-23-12(8-25)19-20-13(23)10-6-11(7-10)18-15(26)14-21-22-16-17-9(2)4-5-24(14)16/h4-5,10-11,25H,3,6-8H2,1-2H3,(H,18,26)
InChIKeyLNHZPJDWQUZMKL-UHFFFAOYSA-N
XLogP0.21
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 91760309) is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is CCn1c(CO)nnc1C1CC(NC(=O)c2nnc3nc(C)ccn23)C1.
What is the InChIKey of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is LNHZPJDWQUZMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2/c1-3-23-12(8-25)19-20-13(23)10-6-11(7-10)18-15(26)14-21-22-16-17-9(2)4-5-24(14)16/h4-5,10-11,25H,3,6-8H2,1-2H3,(H,18,26).
What are the key properties of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 91760309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).