3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C34H32N4O3 — CID 24898814

IUPAC3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C34H32N4O3/c1-23(2)28-19-29(33-35-36-34(39)38(33)27-14-15-30-26(18-27)16-17-37(30)3)32(41-22-25-12-8-5-9-13-25)20-31(28)40-21-24-10-6-4-7-11-24/h4-20,23H,21-22H2,1-3H3,(H,36,39)
InChIKeyHWAKFKTWECWVBG-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.00
Rot. Bonds9

About 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 24898814) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID24898814
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C34H32N4O3/c1-23(2)28-19-29(33-35-36-34(39)38(33)27-14-15-30-26(18-27)16-17-37(30)3)32(41-22-25-12-8-5-9-13-25)20-31(28)40-21-24-10-6-4-7-11-24/h4-20,23H,21-22H2,1-3H3,(H,36,39)
InChIKeyHWAKFKTWECWVBG-UHFFFAOYSA-N
XLogP7.00
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 24898814) is 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is HWAKFKTWECWVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-23(2)28-19-29(33-35-36-34(39)38(33)27-14-15-30-26(18-27)16-17-37(30)3)32(41-22-25-12-8-5-9-13-25)20-31(28)40-21-24-10-6-4-7-11-24/h4-20,23H,21-22H2,1-3H3,(H,36,39).
What are the key properties of 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 544.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 24898814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).