2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C13H16N6O3 — CID 138002977

IUPAC2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(n3cc(CO)nn3)C2)nc1
InChIInChI=1S/C13H16N6O3/c20-8-10-6-19(17-16-10)11-2-1-3-18(7-11)13-14-4-9(5-15-13)12(21)22/h4-6,11,20H,1-3,7-8H2,(H,21,22)
InChIKeyNQONLFBNJWEYKY-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.10
Rot. Bonds4

About 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid

2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 138002977) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID138002977
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(n3cc(CO)nn3)C2)nc1
InChIInChI=1S/C13H16N6O3/c20-8-10-6-19(17-16-10)11-2-1-3-18(7-11)13-14-4-9(5-15-13)12(21)22/h4-6,11,20H,1-3,7-8H2,(H,21,22)
InChIKeyNQONLFBNJWEYKY-UHFFFAOYSA-N
XLogP0.10
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 138002977) is 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC(n3cc(CO)nn3)C2)nc1.
What is the InChIKey of 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is NQONLFBNJWEYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c20-8-10-6-19(17-16-10)11-2-1-3-18(7-11)13-14-4-9(5-15-13)12(21)22/h4-6,11,20H,1-3,7-8H2,(H,21,22).
What are the key properties of 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 138002977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).