ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one

C21H29N3O3 — CID 136658464

IUPACethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC.CC.Cc1cc(Oc2ccc(-c3n[nH]c(=O)[nH]3)cc2)c(C)c(C)c1O
InChIInChI=1S/C17H17N3O3.2C2H6/c1-9-8-14(10(2)11(3)15(9)21)23-13-6-4-12(5-7-13)16-18-17(22)20-19-16;2*1-2/h4-8,21H,1-3H3,(H2,18,19,20,22);2*1-2H3
InChIKeyCSUJKTZQDBHDHG-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.24
Rot. Bonds3

About ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one

ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136658464) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136658464
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC.CC.Cc1cc(Oc2ccc(-c3n[nH]c(=O)[nH]3)cc2)c(C)c(C)c1O
InChIInChI=1S/C17H17N3O3.2C2H6/c1-9-8-14(10(2)11(3)15(9)21)23-13-6-4-12(5-7-13)16-18-17(22)20-19-16;2*1-2/h4-8,21H,1-3H3,(H2,18,19,20,22);2*1-2H3
InChIKeyCSUJKTZQDBHDHG-UHFFFAOYSA-N
XLogP5.24
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136658464) is ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one is CC.CC.Cc1cc(Oc2ccc(-c3n[nH]c(=O)[nH]3)cc2)c(C)c(C)c1O.
What is the InChIKey of ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CSUJKTZQDBHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3.2C2H6/c1-9-8-14(10(2)11(3)15(9)21)23-13-6-4-12(5-7-13)16-18-17(22)20-19-16;2*1-2/h4-8,21H,1-3H3,(H2,18,19,20,22);2*1-2H3.
What are the key properties of ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one?
ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 371.48 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(4-hydroxy-2,3,5-trimethylphenoxy)phenyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136658464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).