3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol

C24H22N4O2S — CID 3074575

IUPAC3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol
SMILESOc1cccc(NCC(O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H22N4O2S/c29-20-13-7-12-19(14-20)25-15-21(30)16-31-24-26-22(17-8-3-1-4-9-17)23(27-28-24)18-10-5-2-6-11-18/h1-14,21,25,29-30H,15-16H2
InChIKeyYJOASIJNKKKTLI-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.48
Rot. Bonds8

About 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol

3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol (PubChem CID 3074575) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol.

Molecular Properties

Compound Name3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol
PubChem CID3074575
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol
SMILESOc1cccc(NCC(O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H22N4O2S/c29-20-13-7-12-19(14-20)25-15-21(30)16-31-24-26-22(17-8-3-1-4-9-17)23(27-28-24)18-10-5-2-6-11-18/h1-14,21,25,29-30H,15-16H2
InChIKeyYJOASIJNKKKTLI-UHFFFAOYSA-N
XLogP4.48
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol?
The IUPAC name of 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol (CID 3074575) is 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol.
What is the SMILES notation for 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol?
The canonical SMILES for 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol is Oc1cccc(NCC(O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol?
The InChIKey is YJOASIJNKKKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-20-13-7-12-19(14-20)25-15-21(30)16-31-24-26-22(17-8-3-1-4-9-17)23(27-28-24)18-10-5-2-6-11-18/h1-14,21,25,29-30H,15-16H2.
What are the key properties of 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol?
3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol has a molecular weight of 430.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-hydroxypropyl]amino]phenol is sourced from PubChem (CID 3074575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).