3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride

C16H28ClN5 — CID 120900078

IUPAC3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride
SMILESCC1(CN2CCCC(c3nnc4n3CCC4)C2)CCNC1.Cl
InChIInChI=1S/C16H27N5.ClH/c1-16(6-7-17-11-16)12-20-8-2-4-13(10-20)15-19-18-14-5-3-9-21(14)15;/h13,17H,2-12H2,1H3;1H
InChIKeyRRXGZXHUXABBAX-UHFFFAOYSA-N
MW325.89 g/mol
LogP1.83
Rot. Bonds3

About 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride

3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride (PubChem CID 120900078) has the molecular formula C16H28ClN5 and a molecular weight of 325.89 g/mol. Its IUPAC name is 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride.

Molecular Properties

Compound Name3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride
PubChem CID120900078
Molecular FormulaC16H28ClN5
Molecular Weight325.89 g/mol
Exact Mass325.20
IUPAC Name3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride
SMILESCC1(CN2CCCC(c3nnc4n3CCC4)C2)CCNC1.Cl
InChIInChI=1S/C16H27N5.ClH/c1-16(6-7-17-11-16)12-20-8-2-4-13(10-20)15-19-18-14-5-3-9-21(14)15;/h13,17H,2-12H2,1H3;1H
InChIKeyRRXGZXHUXABBAX-UHFFFAOYSA-N
XLogP1.83
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.89
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride?
The IUPAC name of 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride (CID 120900078) is 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride.
What is the SMILES notation for 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride?
The canonical SMILES for 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride is CC1(CN2CCCC(c3nnc4n3CCC4)C2)CCNC1.Cl.
What is the InChIKey of 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride?
The InChIKey is RRXGZXHUXABBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5.ClH/c1-16(6-7-17-11-16)12-20-8-2-4-13(10-20)15-19-18-14-5-3-9-21(14)15;/h13,17H,2-12H2,1H3;1H.
What are the key properties of 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride?
3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride has a molecular weight of 325.89 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;hydrochloride is sourced from PubChem (CID 120900078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).