1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C14H18N6O2 — CID 56707230

IUPAC1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1ccnc(N2CCCC(Cn3cc(C(=O)O)nn3)C2)n1
InChIInChI=1S/C14H18N6O2/c1-10-4-5-15-14(16-10)19-6-2-3-11(7-19)8-20-9-12(13(21)22)17-18-20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyLDPJTCGIFTVTRO-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.99
Rot. Bonds4

About 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 56707230) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID56707230
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1ccnc(N2CCCC(Cn3cc(C(=O)O)nn3)C2)n1
InChIInChI=1S/C14H18N6O2/c1-10-4-5-15-14(16-10)19-6-2-3-11(7-19)8-20-9-12(13(21)22)17-18-20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22)
InChIKeyLDPJTCGIFTVTRO-UHFFFAOYSA-N
XLogP0.99
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 56707230) is 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1ccnc(N2CCCC(Cn3cc(C(=O)O)nn3)C2)n1.
What is the InChIKey of 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is LDPJTCGIFTVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-10-4-5-15-14(16-10)19-6-2-3-11(7-19)8-20-9-12(13(21)22)17-18-20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22).
What are the key properties of 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 302.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylpyrimidin-2-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56707230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).