3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

C20H28N4O — CID 95981099

IUPAC3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC[C@@H]1c1nncn1CC(C)C
InChIInChI=1S/C20H28N4O/c1-15(2)13-23-14-21-22-20(23)18-9-6-12-24(18)19(25)11-10-17-8-5-4-7-16(17)3/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3/t18-/m1/s1
InChIKeyBZGOBXMBTPUSHC-GOSISDBHSA-N
MW340.47 g/mol
LogP3.54
Rot. Bonds6

About 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95981099) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95981099
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC[C@@H]1c1nncn1CC(C)C
InChIInChI=1S/C20H28N4O/c1-15(2)13-23-14-21-22-20(23)18-9-6-12-24(18)19(25)11-10-17-8-5-4-7-16(17)3/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3/t18-/m1/s1
InChIKeyBZGOBXMBTPUSHC-GOSISDBHSA-N
XLogP3.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 71874868
N-[2-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 97027190
(2-hydroxy-5-methylphenyl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97161007
(5-ethyl-4-methylthiophen-2-yl)-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 95632760
1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
(2S)-2-butylsulfanyl-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95773931
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
[2-(ethylamino)-1,3-thiazol-4-yl]-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 97099997
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
CID 87052229

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one (CID 95981099) is 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one is Cc1ccccc1CCC(=O)N1CCC[C@@H]1c1nncn1CC(C)C.
What is the InChIKey of 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BZGOBXMBTPUSHC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15(2)13-23-14-21-22-20(23)18-9-6-12-24(18)19(25)11-10-17-8-5-4-7-16(17)3/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one?
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95981099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).