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

C12H13N7O2 — CID 91818205

IUPACN-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCn1cccc1-c1noc(CNC(=O)c2ncn[nH]2)n1
InChIInChI=1S/C12H13N7O2/c1-2-19-5-3-4-8(19)10-16-9(21-18-10)6-13-12(20)11-14-7-15-17-11/h3-5,7H,2,6H2,1H3,(H,13,20)(H,14,15,17)
InChIKeyNZPGPZGOELMYPB-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.61
Rot. Bonds5

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

N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 91818205) has the molecular formula C12H13N7O2 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID91818205
Molecular FormulaC12H13N7O2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC NameN-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCn1cccc1-c1noc(CNC(=O)c2ncn[nH]2)n1
InChIInChI=1S/C12H13N7O2/c1-2-19-5-3-4-8(19)10-16-9(21-18-10)6-13-12(20)11-14-7-15-17-11/h3-5,7H,2,6H2,1H3,(H,13,20)(H,14,15,17)
InChIKeyNZPGPZGOELMYPB-UHFFFAOYSA-N
XLogP0.61
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 91818205) is N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is CCn1cccc1-c1noc(CNC(=O)c2ncn[nH]2)n1.
What is the InChIKey of N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NZPGPZGOELMYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2/c1-2-19-5-3-4-8(19)10-16-9(21-18-10)6-13-12(20)11-14-7-15-17-11/h3-5,7H,2,6H2,1H3,(H,13,20)(H,14,15,17).
What are the key properties of N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 287.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 91818205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).