3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide

C12H16N8O — CID 62806830

IUPAC3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C12H16N8O/c13-11-17-9(18-19-11)10(21)16-8-2-6-20(7-3-8)12-14-4-1-5-15-12/h1,4-5,8H,2-3,6-7H2,(H,16,21)(H3,13,17,18,19)
InChIKeyUKAQXHLMYOIQHV-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.42
Rot. Bonds3

About 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62806830) has the molecular formula C12H16N8O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62806830
Molecular FormulaC12H16N8O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NC2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C12H16N8O/c13-11-17-9(18-19-11)10(21)16-8-2-6-20(7-3-8)12-14-4-1-5-15-12/h1,4-5,8H,2-3,6-7H2,(H,16,21)(H3,13,17,18,19)
InChIKeyUKAQXHLMYOIQHV-UHFFFAOYSA-N
XLogP-0.42
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 62806830) is 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NC2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is UKAQXHLMYOIQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O/c13-11-17-9(18-19-11)10(21)16-8-2-6-20(7-3-8)12-14-4-1-5-15-12/h1,4-5,8H,2-3,6-7H2,(H,16,21)(H3,13,17,18,19).
What are the key properties of 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62806830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).