1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

C20H19ClF2N4O2 — CID 18779498

IUPAC1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
SMILESCC(C)N(C(=O)n1cnn(C(C)c2ccccc2Cl)c1=O)c1ccc(F)cc1F
InChIInChI=1S/C20H19ClF2N4O2/c1-12(2)26(18-9-8-14(22)10-17(18)23)19(28)25-11-24-27(20(25)29)13(3)15-6-4-5-7-16(15)21/h4-13H,1-3H3
InChIKeyIEQJFYJZSYFWHJ-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.47
Rot. Bonds4

About 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide (PubChem CID 18779498) has the molecular formula C20H19ClF2N4O2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
PubChem CID18779498
Molecular FormulaC20H19ClF2N4O2
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
SMILESCC(C)N(C(=O)n1cnn(C(C)c2ccccc2Cl)c1=O)c1ccc(F)cc1F
InChIInChI=1S/C20H19ClF2N4O2/c1-12(2)26(18-9-8-14(22)10-17(18)23)19(28)25-11-24-27(20(25)29)13(3)15-6-4-5-7-16(15)21/h4-13H,1-3H3
InChIKeyIEQJFYJZSYFWHJ-UHFFFAOYSA-N
XLogP4.47
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide (CID 18779498) is 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide is CC(C)N(C(=O)n1cnn(C(C)c2ccccc2Cl)c1=O)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The InChIKey is IEQJFYJZSYFWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2/c1-12(2)26(18-9-8-14(22)10-17(18)23)19(28)25-11-24-27(20(25)29)13(3)15-6-4-5-7-16(15)21/h4-13H,1-3H3.
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide has a molecular weight of 420.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide is sourced from PubChem (CID 18779498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).