5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide

C14H16ClF3N4O3 — CID 145395326

IUPAC5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
SMILESCCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.NC=O
InChIInChI=1S/C13H13ClF3N3O2.CH3NO/c1-2-20-12(22)19(7-10(21)13(15,16)17)11(18-20)8-3-5-9(14)6-4-8;2-1-3/h3-6,10,21H,2,7H2,1H3;1H,(H2,2,3)
InChIKeyFSDGRURQBRJSKN-UHFFFAOYSA-N
MW380.75 g/mol
LogP1.41
Rot. Bonds4

About 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide

5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide (PubChem CID 145395326) has the molecular formula C14H16ClF3N4O3 and a molecular weight of 380.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
PubChem CID145395326
Molecular FormulaC14H16ClF3N4O3
Molecular Weight380.75 g/mol
Exact Mass380.09
IUPAC Name5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
SMILESCCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.NC=O
InChIInChI=1S/C13H13ClF3N3O2.CH3NO/c1-2-20-12(22)19(7-10(21)13(15,16)17)11(18-20)8-3-5-9(14)6-4-8;2-1-3/h3-6,10,21H,2,7H2,1H3;1H,(H2,2,3)
InChIKeyFSDGRURQBRJSKN-UHFFFAOYSA-N
XLogP1.41
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide?
The IUPAC name of 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide (CID 145395326) is 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide.
What is the SMILES notation for 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide?
The canonical SMILES for 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide is CCn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.NC=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide?
The InChIKey is FSDGRURQBRJSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2.CH3NO/c1-2-20-12(22)19(7-10(21)13(15,16)17)11(18-20)8-3-5-9(14)6-4-8;2-1-3/h3-6,10,21H,2,7H2,1H3;1H,(H2,2,3).
What are the key properties of 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide?
5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide has a molecular weight of 380.75 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide is sourced from PubChem (CID 145395326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).