(2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C12H21N5 — CID 125263653

IUPAC(2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)N2C)C1
InChIInChI=1S/C12H21N5/c1-15-4-3-12-10(6-15)5-11(16(12)2)7-17-9-13-8-14-17/h8-12H,3-7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyRPQBGHLFEXKHKB-QJPTWQEYSA-N
MW235.33 g/mol
LogP0.30
Rot. Bonds2

About (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 125263653) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID125263653
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name(2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)N2C)C1
InChIInChI=1S/C12H21N5/c1-15-4-3-12-10(6-15)5-11(16(12)2)7-17-9-13-8-14-17/h8-12H,3-7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyRPQBGHLFEXKHKB-QJPTWQEYSA-N
XLogP0.30
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 125263653) is (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)N2C)C1.
What is the InChIKey of (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is RPQBGHLFEXKHKB-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H21N5/c1-15-4-3-12-10(6-15)5-11(16(12)2)7-17-9-13-8-14-17/h8-12H,3-7H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 235.33 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-1,5-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 125263653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).