2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile

C14H13N5OS — CID 99966076

IUPAC2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C#N)nn1
InChIInChI=1S/C14H13N5OS/c1-18-13(20)9-21-14(18)12-8-19(17-16-12)7-11-5-3-2-4-10(11)6-15/h2-5,8,14H,7,9H2,1H3/t14-/m0/s1
InChIKeyHFYBZIQASGBHKM-AWEZNQCLSA-N
MW299.36 g/mol
LogP1.40
Rot. Bonds3

About 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile

2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 99966076) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID99966076
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C#N)nn1
InChIInChI=1S/C14H13N5OS/c1-18-13(20)9-21-14(18)12-8-19(17-16-12)7-11-5-3-2-4-10(11)6-15/h2-5,8,14H,7,9H2,1H3/t14-/m0/s1
InChIKeyHFYBZIQASGBHKM-AWEZNQCLSA-N
XLogP1.40
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-benzyl-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964457
2-[1-[(2-bromophenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 132660638
(2S)-2-[1-[(2-ethoxyphenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 99964605
2-[[4-[(2S)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966632
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole
CID 132649545
2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
CID 98346259
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219428
2-(pyrrolo[2,3-d]pyridazin-6-ylmethyl)benzonitrile
CID 175944571
4-amino-1-[(2-cyanophenyl)methyl]pyrazole-3-carboxamide
CID 107345205
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225698
2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
CID 155814310

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile (CID 99966076) is 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is CN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C#N)nn1.
What is the InChIKey of 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is HFYBZIQASGBHKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-18-13(20)9-21-14(18)12-8-19(17-16-12)7-11-5-3-2-4-10(11)6-15/h2-5,8,14H,7,9H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile?
2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 299.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-3-methyl-4-oxo-1,3-thiazolidin-2-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).