1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C14H24N4O — CID 56745400

IUPAC1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCC(CC(C)C)C2)n[nH]1
InChIInChI=1S/C14H24N4O/c1-10(2)8-12-6-7-18(9-12)14(19)5-4-13-15-11(3)16-17-13/h10,12H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyJOVPDLXSVIGDDM-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.94
Rot. Bonds5

About 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 56745400) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID56745400
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCC(CC(C)C)C2)n[nH]1
InChIInChI=1S/C14H24N4O/c1-10(2)8-12-6-7-18(9-12)14(19)5-4-13-15-11(3)16-17-13/h10,12H,4-9H2,1-3H3,(H,15,16,17)
InChIKeyJOVPDLXSVIGDDM-UHFFFAOYSA-N
XLogP1.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 56745400) is 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCC(CC(C)C)C2)n[nH]1.
What is the InChIKey of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is JOVPDLXSVIGDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O/c1-10(2)8-12-6-7-18(9-12)14(19)5-4-13-15-11(3)16-17-13/h10,12H,4-9H2,1-3H3,(H,15,16,17).
What are the key properties of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 264.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 56745400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).