1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole

C12H18N6 — CID 95307676

IUPAC1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCn1cc(CN2CCC[C@@H]2Cn2cncn2)cn1
InChIInChI=1S/C12H18N6/c1-16-6-11(5-14-16)7-17-4-2-3-12(17)8-18-10-13-9-15-18/h5-6,9-10,12H,2-4,7-8H2,1H3/t12-/m1/s1
InChIKeyDIZUELIBSJFJKT-GFCCVEGCSA-N
MW246.32 g/mol
LogP0.68
Rot. Bonds4

About 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole

1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95307676) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95307676
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCn1cc(CN2CCC[C@@H]2Cn2cncn2)cn1
InChIInChI=1S/C12H18N6/c1-16-6-11(5-14-16)7-17-4-2-3-12(17)8-18-10-13-9-15-18/h5-6,9-10,12H,2-4,7-8H2,1H3/t12-/m1/s1
InChIKeyDIZUELIBSJFJKT-GFCCVEGCSA-N
XLogP0.68
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95307676) is 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is Cn1cc(CN2CCC[C@@H]2Cn2cncn2)cn1.
What is the InChIKey of 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is DIZUELIBSJFJKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18N6/c1-16-6-11(5-14-16)7-17-4-2-3-12(17)8-18-10-13-9-15-18/h5-6,9-10,12H,2-4,7-8H2,1H3/t12-/m1/s1.
What are the key properties of 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 246.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95307676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).