4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile

C22H22N4O3S — CID 24771961

IUPAC4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile
SMILESN#CC1(c2cccc(Sc3ccc(-n4ncn(CCO)c4=O)cc3)c2)CCOCC1
InChIInChI=1S/C22H22N4O3S/c23-15-22(8-12-29-13-9-22)17-2-1-3-20(14-17)30-19-6-4-18(5-7-19)26-21(28)25(10-11-27)16-24-26/h1-7,14,16,27H,8-13H2
InChIKeyUVAIXTZZYCNWKK-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.75
Rot. Bonds6

About 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile

4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile (PubChem CID 24771961) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile
PubChem CID24771961
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile
SMILESN#CC1(c2cccc(Sc3ccc(-n4ncn(CCO)c4=O)cc3)c2)CCOCC1
InChIInChI=1S/C22H22N4O3S/c23-15-22(8-12-29-13-9-22)17-2-1-3-20(14-17)30-19-6-4-18(5-7-19)26-21(28)25(10-11-27)16-24-26/h1-7,14,16,27H,8-13H2
InChIKeyUVAIXTZZYCNWKK-UHFFFAOYSA-N
XLogP2.75
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile (CID 24771961) is 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile is N#CC1(c2cccc(Sc3ccc(-n4ncn(CCO)c4=O)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile?
The InChIKey is UVAIXTZZYCNWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-15-22(8-12-29-13-9-22)17-2-1-3-20(14-17)30-19-6-4-18(5-7-19)26-21(28)25(10-11-27)16-24-26/h1-7,14,16,27H,8-13H2.
What are the key properties of 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile?
4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]phenyl]sulfanylphenyl]oxane-4-carbonitrile is sourced from PubChem (CID 24771961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).