5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride

C7H14Cl2N4 — CID 136589277

IUPAC5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride
SMILESCc1nc([C@@H]2CCCN2)n[nH]1.Cl.Cl
InChIInChI=1S/C7H12N4.2ClH/c1-5-9-7(11-10-5)6-3-2-4-8-6;;/h6,8H,2-4H2,1H3,(H,9,10,11);2*1H/t6-;;/m0../s1
InChIKeyRYDDRPFBMHLWCU-ILKKLZGPSA-N
MW225.12 g/mol
LogP1.38
Rot. Bonds1

About 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride

5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride (PubChem CID 136589277) has the molecular formula C7H14Cl2N4 and a molecular weight of 225.12 g/mol. Its IUPAC name is 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride.

Molecular Properties

Compound Name5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride
PubChem CID136589277
Molecular FormulaC7H14Cl2N4
Molecular Weight225.12 g/mol
Exact Mass224.06
IUPAC Name5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride
SMILESCc1nc([C@@H]2CCCN2)n[nH]1.Cl.Cl
InChIInChI=1S/C7H12N4.2ClH/c1-5-9-7(11-10-5)6-3-2-4-8-6;;/h6,8H,2-4H2,1H3,(H,9,10,11);2*1H/t6-;;/m0../s1
InChIKeyRYDDRPFBMHLWCU-ILKKLZGPSA-N
XLogP1.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
The IUPAC name of 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride (CID 136589277) is 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride.
What is the SMILES notation for 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
The canonical SMILES for 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride is Cc1nc([C@@H]2CCCN2)n[nH]1.Cl.Cl.
What is the InChIKey of 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
The InChIKey is RYDDRPFBMHLWCU-ILKKLZGPSA-N. The full InChI is InChI=1S/C7H12N4.2ClH/c1-5-9-7(11-10-5)6-3-2-4-8-6;;/h6,8H,2-4H2,1H3,(H,9,10,11);2*1H/t6-;;/m0../s1.
What are the key properties of 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride has a molecular weight of 225.12 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride is sourced from PubChem (CID 136589277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).