3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol

C18H17ClN4O — CID 6409514

IUPAC3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H17ClN4O/c19-15-9-7-14(8-10-15)17-21-18(20-11-4-12-24)16(22-23-17)13-5-2-1-3-6-13/h1-3,5-10,24H,4,11-12H2,(H,20,21,23)
InChIKeyGUISEDJEYODVAX-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.65
Rot. Bonds6

About 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol

3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol (PubChem CID 6409514) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol
PubChem CID6409514
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1
InChIInChI=1S/C18H17ClN4O/c19-15-9-7-14(8-10-15)17-21-18(20-11-4-12-24)16(22-23-17)13-5-2-1-3-6-13/h1-3,5-10,24H,4,11-12H2,(H,20,21,23)
InChIKeyGUISEDJEYODVAX-UHFFFAOYSA-N
XLogP3.65
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol (CID 6409514) is 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol is OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol?
The InChIKey is GUISEDJEYODVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-15-9-7-14(8-10-15)17-21-18(20-11-4-12-24)16(22-23-17)13-5-2-1-3-6-13/h1-3,5-10,24H,4,11-12H2,(H,20,21,23).
What are the key properties of 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol?
3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol has a molecular weight of 340.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino]propan-1-ol is sourced from PubChem (CID 6409514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).