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

C11H15Cl2N5 — CID 146064513

IUPAC3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
SMILESCl.Cl.c1cncc(-c2n[nH]c([C@@H]3CCCN3)n2)c1
InChIInChI=1S/C11H13N5.2ClH/c1-3-8(7-12-5-1)10-14-11(16-15-10)9-4-2-6-13-9;;/h1,3,5,7,9,13H,2,4,6H2,(H,14,15,16);2*1H/t9-;;/m0../s1
InChIKeyQQFFGSWLIQHBAZ-WWPIYYJJSA-N
MW288.18 g/mol
LogP2.13
Rot. Bonds2

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

3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride (PubChem CID 146064513) has the molecular formula C11H15Cl2N5 and a molecular weight of 288.18 g/mol. Its IUPAC name is 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
PubChem CID146064513
Molecular FormulaC11H15Cl2N5
Molecular Weight288.18 g/mol
Exact Mass287.07
IUPAC Name3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride
SMILESCl.Cl.c1cncc(-c2n[nH]c([C@@H]3CCCN3)n2)c1
InChIInChI=1S/C11H13N5.2ClH/c1-3-8(7-12-5-1)10-14-11(16-15-10)9-4-2-6-13-9;;/h1,3,5,7,9,13H,2,4,6H2,(H,14,15,16);2*1H/t9-;;/m0../s1
InChIKeyQQFFGSWLIQHBAZ-WWPIYYJJSA-N
XLogP2.13
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82569086
2-[5-[(2R)-piperidin-2-yl]-1H-1,2,4-triazol-3-yl]pyrazine
CID 99727825
3-(4-tert-butylphenyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 82463448
2-pyridin-3-yl-5-[(2S)-pyrrolidin-2-yl]pyrazine
CID 95846608
2-[5-[(2S)-piperidin-2-yl]-1H-1,2,4-triazol-3-yl]pyrazine
CID 99727824
3-pyridin-3-yl-5-[3-[(2R)-pyrrolidin-2-yl]phenyl]-1,2,4-oxadiazole
CID 67343124
3-[3-[(2S)-pyrrolidin-2-yl]furan-2-yl]pyridine
CID 70888170
3-[5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 110244523
2-methyl-4-[[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 126468199
3-[5-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 53192083
2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569152
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)azocane
CID 114239965

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride?
The IUPAC name of 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride (CID 146064513) is 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride?
The canonical SMILES for 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride is Cl.Cl.c1cncc(-c2n[nH]c([C@@H]3CCCN3)n2)c1.
What is the InChIKey of 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride?
The InChIKey is QQFFGSWLIQHBAZ-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H13N5.2ClH/c1-3-8(7-12-5-1)10-14-11(16-15-10)9-4-2-6-13-9;;/h1,3,5,7,9,13H,2,4,6H2,(H,14,15,16);2*1H/t9-;;/m0../s1.
What are the key properties of 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride?
3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride has a molecular weight of 288.18 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]pyridine;dihydrochloride is sourced from PubChem (CID 146064513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).