(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C19H17N5OS2 — CID 8951417

IUPAC(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n1
InChIInChI=1S/C19H17N5OS2/c1-12-10-26-18(21-12)15(9-20)16(25)11-27-19-22-17(13-7-8-13)24(23-19)14-5-3-2-4-6-14/h2-6,10,13,15H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyBWTJVFOMMWBFFQ-HNNXBMFYSA-N
MW395.51 g/mol
LogP3.88
Rot. Bonds7

About (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8951417) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID8951417
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n1
InChIInChI=1S/C19H17N5OS2/c1-12-10-26-18(21-12)15(9-20)16(25)11-27-19-22-17(13-7-8-13)24(23-19)14-5-3-2-4-6-14/h2-6,10,13,15H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyBWTJVFOMMWBFFQ-HNNXBMFYSA-N
XLogP3.88
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8951417) is (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n1.
What is the InChIKey of (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is BWTJVFOMMWBFFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-12-10-26-18(21-12)15(9-20)16(25)11-27-19-22-17(13-7-8-13)24(23-19)14-5-3-2-4-6-14/h2-6,10,13,15H,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 395.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8951417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).