5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole

C13H24N4 — CID 66468320

IUPAC5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC1(C(C)C)CCCN1
InChIInChI=1S/C13H24N4/c1-4-8-17-12(14-10-16-17)9-13(11(2)3)6-5-7-15-13/h10-11,15H,4-9H2,1-3H3
InChIKeyXPFLFXHDDPANOL-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.01
Rot. Bonds5

About 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole

5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole (PubChem CID 66468320) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
PubChem CID66468320
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC1(C(C)C)CCCN1
InChIInChI=1S/C13H24N4/c1-4-8-17-12(14-10-16-17)9-13(11(2)3)6-5-7-15-13/h10-11,15H,4-9H2,1-3H3
InChIKeyXPFLFXHDDPANOL-UHFFFAOYSA-N
XLogP2.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole (CID 66468320) is 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC1(C(C)C)CCCN1.
What is the InChIKey of 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole?
The InChIKey is XPFLFXHDDPANOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-4-8-17-12(14-10-16-17)9-13(11(2)3)6-5-7-15-13/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole?
5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole has a molecular weight of 236.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 66468320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).