3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C21H21F3N4O2 — CID 142332039

IUPAC3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CCCO)cc1Nc1nc(=O)c(C)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N4O2/c1-12-5-6-14(4-3-7-29)10-18(12)25-21-26-20(30)13(2)27-28(21)11-15-8-16(22)19(24)17(23)9-15/h5-6,8-10,29H,3-4,7,11H2,1-2H3,(H,25,26,30)
InChIKeyZIHCNMRXHGZXKP-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.39
Rot. Bonds7

About 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 142332039) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID142332039
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CCCO)cc1Nc1nc(=O)c(C)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N4O2/c1-12-5-6-14(4-3-7-29)10-18(12)25-21-26-20(30)13(2)27-28(21)11-15-8-16(22)19(24)17(23)9-15/h5-6,8-10,29H,3-4,7,11H2,1-2H3,(H,25,26,30)
InChIKeyZIHCNMRXHGZXKP-UHFFFAOYSA-N
XLogP3.39
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 142332039) is 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is Cc1ccc(CCCO)cc1Nc1nc(=O)c(C)nn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is ZIHCNMRXHGZXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-5-6-14(4-3-7-29)10-18(12)25-21-26-20(30)13(2)27-28(21)11-15-8-16(22)19(24)17(23)9-15/h5-6,8-10,29H,3-4,7,11H2,1-2H3,(H,25,26,30).
What are the key properties of 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 418.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 142332039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).