1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine

C12H22N6 — CID 91831551

IUPAC1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCN1CCCC1CN1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C12H22N6/c1-16-4-2-3-11(16)9-17-5-7-18(8-6-17)12-13-10-14-15-12/h10-11H,2-9H2,1H3,(H,13,14,15)
InChIKeyARZXICCGYNRMLY-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.02
Rot. Bonds3

About 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine

1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine (PubChem CID 91831551) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
PubChem CID91831551
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCN1CCCC1CN1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C12H22N6/c1-16-4-2-3-11(16)9-17-5-7-18(8-6-17)12-13-10-14-15-12/h10-11H,2-9H2,1H3,(H,13,14,15)
InChIKeyARZXICCGYNRMLY-UHFFFAOYSA-N
XLogP0.02
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The IUPAC name of 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine (CID 91831551) is 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine.
What is the SMILES notation for 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The canonical SMILES for 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine is CN1CCCC1CN1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The InChIKey is ARZXICCGYNRMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-16-4-2-3-11(16)9-17-5-7-18(8-6-17)12-13-10-14-15-12/h10-11H,2-9H2,1H3,(H,13,14,15).
What are the key properties of 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine has a molecular weight of 250.35 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine is sourced from PubChem (CID 91831551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).