2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid

C15H17N5O2 — CID 146371843

IUPAC2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1ncc(C(=O)O)n1
InChIInChI=1S/C15H17N5O2/c1-9-10(8-20-16-5-13(18-20)15(21)22)2-3-14(17-9)19-6-11-4-12(11)7-19/h2-3,5,11-12H,4,6-8H2,1H3,(H,21,22)
InChIKeyDSFUDDQSAKJTBM-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.18
Rot. Bonds4

About 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid

2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid (PubChem CID 146371843) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid
PubChem CID146371843
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1ncc(C(=O)O)n1
InChIInChI=1S/C15H17N5O2/c1-9-10(8-20-16-5-13(18-20)15(21)22)2-3-14(17-9)19-6-11-4-12(11)7-19/h2-3,5,11-12H,4,6-8H2,1H3,(H,21,22)
InChIKeyDSFUDDQSAKJTBM-UHFFFAOYSA-N
XLogP1.18
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid (CID 146371843) is 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid is Cc1nc(N2CC3CC3C2)ccc1Cn1ncc(C(=O)O)n1.
What is the InChIKey of 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The InChIKey is DSFUDDQSAKJTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-9-10(8-20-16-5-13(18-20)15(21)22)2-3-14(17-9)19-6-11-4-12(11)7-19/h2-3,5,11-12H,4,6-8H2,1H3,(H,21,22).
What are the key properties of 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid?
2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 146371843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).