(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C17H23N5O — CID 119064146

IUPAC(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccn2c(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2n1
InChIInChI=1S/C17H23N5O/c1-11-5-6-21-13(19-20-15(21)18-11)14(23)22-10-17(4)8-12(22)7-16(2,3)9-17/h5-6,12H,7-10H2,1-4H3/t12-,17-/m1/s1
InChIKeyDCSFDBADKZGASC-SJKOYZFVSA-N
MW313.40 g/mol
LogP2.47
Rot. Bonds1

About (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 119064146) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID119064146
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccn2c(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2n1
InChIInChI=1S/C17H23N5O/c1-11-5-6-21-13(19-20-15(21)18-11)14(23)22-10-17(4)8-12(22)7-16(2,3)9-17/h5-6,12H,7-10H2,1-4H3/t12-,17-/m1/s1
InChIKeyDCSFDBADKZGASC-SJKOYZFVSA-N
XLogP2.47
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 119064146) is (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is Cc1ccn2c(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nnc2n1.
What is the InChIKey of (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is DCSFDBADKZGASC-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-5-6-21-13(19-20-15(21)18-11)14(23)22-10-17(4)8-12(22)7-16(2,3)9-17/h5-6,12H,7-10H2,1-4H3/t12-,17-/m1/s1.
What are the key properties of (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 119064146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).