3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C20H19N5O3S2 — CID 55476156

IUPAC3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESN#CC(C(=O)CSc1n[nH]c(=O)n1CC1CCCO1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H19N5O3S2/c21-9-15(18-22-16(11-29-18)13-5-2-1-3-6-13)17(26)12-30-20-24-23-19(27)25(20)10-14-7-4-8-28-14/h1-3,5-6,11,14-15H,4,7-8,10,12H2,(H,23,27)
InChIKeyJIXRCUSFHRSKAH-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.84
Rot. Bonds8

About 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 55476156) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
PubChem CID55476156
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESN#CC(C(=O)CSc1n[nH]c(=O)n1CC1CCCO1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H19N5O3S2/c21-9-15(18-22-16(11-29-18)13-5-2-1-3-6-13)17(26)12-30-20-24-23-19(27)25(20)10-14-7-4-8-28-14/h1-3,5-6,11,14-15H,4,7-8,10,12H2,(H,23,27)
InChIKeyJIXRCUSFHRSKAH-UHFFFAOYSA-N
XLogP2.84
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile with MolForge

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Related Compounds

4-(oxolan-2-ylmethyl)-3-phenacylsulfanyl-1H-1,2,4-triazol-5-one
CID 51141541
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141494
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78763867
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
N-[1-(2-chlorophenyl)ethyl]-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141549
N,N-bis(2-cyanoethyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55323089
3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 51196256
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 17402806
2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 51141335
N-cyclopropyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209563
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573113
4-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 95252685

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 55476156) is 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is N#CC(C(=O)CSc1n[nH]c(=O)n1CC1CCCO1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is JIXRCUSFHRSKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c21-9-15(18-22-16(11-29-18)13-5-2-1-3-6-13)17(26)12-30-20-24-23-19(27)25(20)10-14-7-4-8-28-14/h1-3,5-6,11,14-15H,4,7-8,10,12H2,(H,23,27).
What are the key properties of 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 441.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 55476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).