(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile

C15H15N5O — CID 90655548

IUPAC(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H15N5O/c16-9-13-7-4-8-20(13)15(21)11-19-10-14(17-18-19)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-8,11H2/t13-/m0/s1
InChIKeyCXRDIYCIXJOTBY-ZDUSSCGKSA-N
MW281.32 g/mol
LogP1.46
Rot. Bonds3

About (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 90655548) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
PubChem CID90655548
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C15H15N5O/c16-9-13-7-4-8-20(13)15(21)11-19-10-14(17-18-19)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-8,11H2/t13-/m0/s1
InChIKeyCXRDIYCIXJOTBY-ZDUSSCGKSA-N
XLogP1.46
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[4-(1-benzyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164808
(2S)-1-[(2S)-2-amino-3-[4-[1-[(2-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164816
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164818
(2S)-1-[(2S)-2-amino-3-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164941
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165085
(2S)-1-[(2S)-2-amino-3-[4-(1-methyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 73349143
(3S,4R)-1-cyclohexyl-3-(4-phenyltriazol-1-yl)-4-[(E)-styryl]azetidin-2-one
CID 53364311
4-phenyl-1-[(2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71451900
4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71455456
(2S)-1-[(2S)-2-amino-3-[4-[1-(2-phenylethyl)triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72164810
(2S)-1-[(2S)-2-amino-3-[4-(1-cyclopropyltriazol-4-yl)phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 156020720
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-[4-(3,4-difluorophenyl)triazol-1-yl]acetamide
CID 70693953

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile (CID 90655548) is (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CXRDIYCIXJOTBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N5O/c16-9-13-7-4-8-20(13)15(21)11-19-10-14(17-18-19)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-8,11H2/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-phenyltriazol-1-yl)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 90655548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).