ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one

C20H37N3O2 — CID 142140220

IUPACethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCC.CC.CC.CCCn1c(CCCc2cccc(O)c2)n[nH]c1=O
InChIInChI=1S/C14H19N3O2.3C2H6/c1-2-9-17-13(15-16-14(17)19)8-4-6-11-5-3-7-12(18)10-11;3*1-2/h3,5,7,10,18H,2,4,6,8-9H2,1H3,(H,16,19);3*1-2H3
InChIKeyHMPMLMPBDCRUIG-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.94
Rot. Bonds6

About ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one

ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 142140220) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID142140220
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Nameethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCC.CC.CC.CCCn1c(CCCc2cccc(O)c2)n[nH]c1=O
InChIInChI=1S/C14H19N3O2.3C2H6/c1-2-9-17-13(15-16-14(17)19)8-4-6-11-5-3-7-12(18)10-11;3*1-2/h3,5,7,10,18H,2,4,6,8-9H2,1H3,(H,16,19);3*1-2H3
InChIKeyHMPMLMPBDCRUIG-UHFFFAOYSA-N
XLogP4.94
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 142140220) is ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one is CC.CC.CC.CCCn1c(CCCc2cccc(O)c2)n[nH]c1=O.
What is the InChIKey of ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HMPMLMPBDCRUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.3C2H6/c1-2-9-17-13(15-16-14(17)19)8-4-6-11-5-3-7-12(18)10-11;3*1-2/h3,5,7,10,18H,2,4,6,8-9H2,1H3,(H,16,19);3*1-2H3.
What are the key properties of ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one?
ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 351.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142140220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).