(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol

C17H24N4O — CID 138026490

IUPAC(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCCc1nnc(CN2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1C
InChIInChI=1S/C17H24N4O/c1-3-16-18-19-17(20(16)2)12-21-10-14(15(22)11-21)9-13-7-5-4-6-8-13/h4-8,14-15,22H,3,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyCGEGNCFBOGRYIA-HUUCEWRRSA-N
MW300.41 g/mol
LogP1.41
Rot. Bonds5

About (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 138026490) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID138026490
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCCc1nnc(CN2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1C
InChIInChI=1S/C17H24N4O/c1-3-16-18-19-17(20(16)2)12-21-10-14(15(22)11-21)9-13-7-5-4-6-8-13/h4-8,14-15,22H,3,9-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyCGEGNCFBOGRYIA-HUUCEWRRSA-N
XLogP1.41
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-3-[(4-ethylphenyl)methyl]piperidin-4-ol
CID 110538160
(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 136586170
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
(3S,4R)-4-(quinolin-2-ylmethyl)-1-[(1,4,5-trimethylimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 134696121
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
tert-butyl-[(1,4-dibenzylpyrrolidin-3-yl)methoxy]-dimethylsilane
CID 69177639
(3S,4R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 135109096
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol (CID 138026490) is (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol is CCc1nnc(CN2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1C.
What is the InChIKey of (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is CGEGNCFBOGRYIA-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N4O/c1-3-16-18-19-17(20(16)2)12-21-10-14(15(22)11-21)9-13-7-5-4-6-8-13/h4-8,14-15,22H,3,9-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 300.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 138026490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).