1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine

C14H26N6 — CID 118788961

IUPAC1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCC(C)N1CCC(CN2CCN(c3ncn[nH]3)CC2)C1
InChIInChI=1S/C14H26N6/c1-12(2)20-4-3-13(10-20)9-18-5-7-19(8-6-18)14-15-11-16-17-14/h11-13H,3-10H2,1-2H3,(H,15,16,17)
InChIKeyRCLNZMMVNQSKEX-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.66
Rot. Bonds4

About 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine

1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine (PubChem CID 118788961) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
PubChem CID118788961
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCC(C)N1CCC(CN2CCN(c3ncn[nH]3)CC2)C1
InChIInChI=1S/C14H26N6/c1-12(2)20-4-3-13(10-20)9-18-5-7-19(8-6-18)14-15-11-16-17-14/h11-13H,3-10H2,1-2H3,(H,15,16,17)
InChIKeyRCLNZMMVNQSKEX-UHFFFAOYSA-N
XLogP0.66
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The IUPAC name of 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine (CID 118788961) is 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine.
What is the SMILES notation for 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The canonical SMILES for 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine is CC(C)N1CCC(CN2CCN(c3ncn[nH]3)CC2)C1.
What is the InChIKey of 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
The InChIKey is RCLNZMMVNQSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6/c1-12(2)20-4-3-13(10-20)9-18-5-7-19(8-6-18)14-15-11-16-17-14/h11-13H,3-10H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine?
1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine has a molecular weight of 278.40 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine is sourced from PubChem (CID 118788961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).