(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide

C13H20N6O2 — CID 134689959

IUPAC(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
SMILESCC(=O)N1C2CCN(C(N)=O)CC2C[C@H]1Cn1cncn1
InChIInChI=1S/C13H20N6O2/c1-9(20)19-11(6-18-8-15-7-16-18)4-10-5-17(13(14)21)3-2-12(10)19/h7-8,10-12H,2-6H2,1H3,(H2,14,21)/t10?,11-,12?/m0/s1
InChIKeyAEGYIBATWKLPBF-CXQJBGSLSA-N
MW292.34 g/mol
LogP-0.33
Rot. Bonds2

About (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide

(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide (PubChem CID 134689959) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
PubChem CID134689959
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
SMILESCC(=O)N1C2CCN(C(N)=O)CC2C[C@H]1Cn1cncn1
InChIInChI=1S/C13H20N6O2/c1-9(20)19-11(6-18-8-15-7-16-18)4-10-5-17(13(14)21)3-2-12(10)19/h7-8,10-12H,2-6H2,1H3,(H2,14,21)/t10?,11-,12?/m0/s1
InChIKeyAEGYIBATWKLPBF-CXQJBGSLSA-N
XLogP-0.33
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
The IUPAC name of (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide (CID 134689959) is (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide is CC(=O)N1C2CCN(C(N)=O)CC2C[C@H]1Cn1cncn1.
What is the InChIKey of (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
The InChIKey is AEGYIBATWKLPBF-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-9(20)19-11(6-18-8-15-7-16-18)4-10-5-17(13(14)21)3-2-12(10)19/h7-8,10-12H,2-6H2,1H3,(H2,14,21)/t10?,11-,12?/m0/s1.
What are the key properties of (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide has a molecular weight of 292.34 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 134689959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).