4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one

C26H30N6O2S — CID 24772652

IUPAC4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCn1cnnc1C1(c2cccc(Sc3ccc(-n4nc(C)n(CC)c4=O)cc3)c2)CCOCC1
InChIInChI=1S/C26H30N6O2S/c1-4-30-18-27-28-24(30)26(13-15-34-16-14-26)20-7-6-8-23(17-20)35-22-11-9-21(10-12-22)32-25(33)31(5-2)19(3)29-32/h6-12,17-18H,4-5,13-16H2,1-3H3
InChIKeyGIXJLWKNXSYBHS-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.22
Rot. Bonds7

About 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one

4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 24772652) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID24772652
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCn1cnnc1C1(c2cccc(Sc3ccc(-n4nc(C)n(CC)c4=O)cc3)c2)CCOCC1
InChIInChI=1S/C26H30N6O2S/c1-4-30-18-27-28-24(30)26(13-15-34-16-14-26)20-7-6-8-23(17-20)35-22-11-9-21(10-12-22)32-25(33)31(5-2)19(3)29-32/h6-12,17-18H,4-5,13-16H2,1-3H3
InChIKeyGIXJLWKNXSYBHS-UHFFFAOYSA-N
XLogP4.22
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one (CID 24772652) is 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one is CCn1cnnc1C1(c2cccc(Sc3ccc(-n4nc(C)n(CC)c4=O)cc3)c2)CCOCC1.
What is the InChIKey of 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is GIXJLWKNXSYBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-4-30-18-27-28-24(30)26(13-15-34-16-14-26)20-7-6-8-23(17-20)35-22-11-9-21(10-12-22)32-25(33)31(5-2)19(3)29-32/h6-12,17-18H,4-5,13-16H2,1-3H3.
What are the key properties of 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one?
4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 490.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-[3-[4-(4-ethyl-1,2,4-triazol-3-yl)oxan-4-yl]phenyl]sulfanylphenyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 24772652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).