1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide

C12H13N9O2 — CID 70751086

IUPAC1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2nc(-c3ncccn3)no2)nn1
InChIInChI=1S/C12H13N9O2/c13-2-5-21-7-8(18-20-21)12(22)16-6-9-17-11(19-23-9)10-14-3-1-4-15-10/h1,3-4,7H,2,5-6,13H2,(H,16,22)
InChIKeyHENKJAQCGRTHHW-UHFFFAOYSA-N
MW315.30 g/mol
LogP-0.99
Rot. Bonds6

About 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 70751086) has the molecular formula C12H13N9O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID70751086
Molecular FormulaC12H13N9O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
SMILESNCCn1cc(C(=O)NCc2nc(-c3ncccn3)no2)nn1
InChIInChI=1S/C12H13N9O2/c13-2-5-21-7-8(18-20-21)12(22)16-6-9-17-11(19-23-9)10-14-3-1-4-15-10/h1,3-4,7H,2,5-6,13H2,(H,16,22)
InChIKeyHENKJAQCGRTHHW-UHFFFAOYSA-N
XLogP-0.99
TPSA150.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide (CID 70751086) is 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide is NCCn1cc(C(=O)NCc2nc(-c3ncccn3)no2)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is HENKJAQCGRTHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N9O2/c13-2-5-21-7-8(18-20-21)12(22)16-6-9-17-11(19-23-9)10-14-3-1-4-15-10/h1,3-4,7H,2,5-6,13H2,(H,16,22).
What are the key properties of 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 315.30 g/mol, XLogP of -0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 70751086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).