1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

C18H25N5O — CID 164632490

IUPAC1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCC[C@H](C)Cc1nc(CN2CCCC2=O)n(-c2cccc(C)n2)n1
InChIInChI=1S/C18H25N5O/c1-4-13(2)11-15-20-17(12-22-10-6-9-18(22)24)23(21-15)16-8-5-7-14(3)19-16/h5,7-8,13H,4,6,9-12H2,1-3H3/t13-/m0/s1
InChIKeyRYVDOWKOZCJQIL-ZDUSSCGKSA-N
MW327.43 g/mol
LogP2.68
Rot. Bonds6

About 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one

1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 164632490) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID164632490
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
SMILESCC[C@H](C)Cc1nc(CN2CCCC2=O)n(-c2cccc(C)n2)n1
InChIInChI=1S/C18H25N5O/c1-4-13(2)11-15-20-17(12-22-10-6-9-18(22)24)23(21-15)16-8-5-7-14(3)19-16/h5,7-8,13H,4,6,9-12H2,1-3H3/t13-/m0/s1
InChIKeyRYVDOWKOZCJQIL-ZDUSSCGKSA-N
XLogP2.68
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one (CID 164632490) is 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is CC[C@H](C)Cc1nc(CN2CCCC2=O)n(-c2cccc(C)n2)n1.
What is the InChIKey of 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is RYVDOWKOZCJQIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O/c1-4-13(2)11-15-20-17(12-22-10-6-9-18(22)24)23(21-15)16-8-5-7-14(3)19-16/h5,7-8,13H,4,6,9-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one?
1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2S)-2-methylbutyl]-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164632490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).