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

C6H12Cl2N4 — CID 134690993

IUPAC5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.c1n[nH]c([C@@H]2CCCN2)n1
InChIInChI=1S/C6H10N4.2ClH/c1-2-5(7-3-1)6-8-4-9-10-6;;/h4-5,7H,1-3H2,(H,8,9,10);2*1H/t5-;;/m0../s1
InChIKeyJOFNFNYRBOMTFR-XRIGFGBMSA-N
MW211.10 g/mol
LogP1.07
Rot. Bonds1

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

5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride (PubChem CID 134690993) has the molecular formula C6H12Cl2N4 and a molecular weight of 211.10 g/mol. Its IUPAC name is 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride.

Molecular Properties

Compound Name5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride
PubChem CID134690993
Molecular FormulaC6H12Cl2N4
Molecular Weight211.10 g/mol
Exact Mass210.04
IUPAC Name5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride
SMILESCl.Cl.c1n[nH]c([C@@H]2CCCN2)n1
InChIInChI=1S/C6H10N4.2ClH/c1-2-5(7-3-1)6-8-4-9-10-6;;/h4-5,7H,1-3H2,(H,8,9,10);2*1H/t5-;;/m0../s1
InChIKeyJOFNFNYRBOMTFR-XRIGFGBMSA-N
XLogP1.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757788
3-(1H-1,2,4-triazol-3-yl)propan-1-amine hydrochloride
CID 91654460
3-(pyrrolidin-3-yl)-4H-1,2,4-triazole dihydrochloride
CID 121553640
4-methyl-3-(pyrrolidin-2-yl)-4H-1,2,4-triazole
CID 62694259
3-(pyrrolidin-2-yl)-4H-1,2,4-triazole dihydrochloride
CID 121553600
5-Methyl-3-[(2r)-pyrrolidin-2-yl]-1h-1,2,4-triazole dihydrochloride
CID 136589175
5-methyl-3-((2S)-pyrrolidin-2-yl)-1H-1,2,4-triazole dihydrochloride
CID 136589277
4-methyl-3-[(2R)-pyrrolidin-2-yl]-4H-1,2,4-triazole dihydrochloride
CID 154814267
3-cyclopropyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 61339307
1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 17900593
3-(pyrrolidin-3-yl)-1H-1,2,4-triazole
CID 54253477
3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazole;hydrochloride
CID 126623742

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
The IUPAC name of 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride (CID 134690993) is 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride.
What is the SMILES notation for 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
The canonical SMILES for 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride is Cl.Cl.c1n[nH]c([C@@H]2CCCN2)n1.
What is the InChIKey of 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
The InChIKey is JOFNFNYRBOMTFR-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H10N4.2ClH/c1-2-5(7-3-1)6-8-4-9-10-6;;/h4-5,7H,1-3H2,(H,8,9,10);2*1H/t5-;;/m0../s1.
What are the key properties of 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride?
5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride has a molecular weight of 211.10 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazole;dihydrochloride is sourced from PubChem (CID 134690993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).