4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one

C22H30N4O2 — CID 164633993

IUPAC4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc([C@@H]2CCCN2C(=O)CC2CCCCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H30N4O2/c1-24-22(28)26(16-18-11-6-3-7-12-18)21(23-24)19-13-8-14-25(19)20(27)15-17-9-4-2-5-10-17/h3,6-7,11-12,17,19H,2,4-5,8-10,13-16H2,1H3/t19-/m0/s1
InChIKeyOBMVJZBKCULURE-IBGZPJMESA-N
MW382.51 g/mol
LogP3.26
Rot. Bonds5

About 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one

4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 164633993) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID164633993
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc([C@@H]2CCCN2C(=O)CC2CCCCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H30N4O2/c1-24-22(28)26(16-18-11-6-3-7-12-18)21(23-24)19-13-8-14-25(19)20(27)15-17-9-4-2-5-10-17/h3,6-7,11-12,17,19H,2,4-5,8-10,13-16H2,1H3/t19-/m0/s1
InChIKeyOBMVJZBKCULURE-IBGZPJMESA-N
XLogP3.26
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-acetyl-N-(2-acetyl-6-benzyl-7-oxo-3-phenyl-3H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)acetamide
CID 70695838
US11337973, Example 14
CID 142587518
US11337973, Example 18
CID 142587523
US11337973, Example 30
CID 142587505
4-cyclopropyl-3-(1-(2-(4-fluorophenyl)acetyl)piperidin-4-yl)-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 73167670
5-{1-[2-(3-fluorophenyl)acetyl]-4-piperidyl}-4-isopropyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91909419
4-Cyclopentyl-1-methyl-3-[1-(3-phenylpropanoyl)piperidin-3-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124041277
N-[2-(4-methyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl]-2-phenylacetamide
CID 45503187
4-benzyl-5-butyl-2-{2-[3-(methoxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 70704471
4-isopropyl-1-methyl-3-(1-(2-phenylacetyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541225
4-isopropyl-1-methyl-3-(1-(3-phenylpropanoyl)piperidin-3-yl)-1H-1,2,4-triazol-5(4H)-one
CID 90541237
4-[(4-Methylphenyl)methyl]-3-[1-(2-phenylacetyl)piperidin-4-YL]-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890550

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one (CID 164633993) is 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc([C@@H]2CCCN2C(=O)CC2CCCCC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is OBMVJZBKCULURE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-22(28)26(16-18-11-6-3-7-12-18)21(23-24)19-13-8-14-25(19)20(27)15-17-9-4-2-5-10-17/h3,6-7,11-12,17,19H,2,4-5,8-10,13-16H2,1H3/t19-/m0/s1.
What are the key properties of 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one?
4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 382.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 164633993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).