2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide

C19H17Cl2FN4O — CID 122573023

IUPAC2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2FN4O/c1-2-17-24-19(13-6-7-15(21)16(22)9-13)25-26(17)11-18(27)23-10-12-4-3-5-14(20)8-12/h3-9H,2,10-11H2,1H3,(H,23,27)
InChIKeyHDURFVBSPVMPKS-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.27
Rot. Bonds6

About 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide

2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 122573023) has the molecular formula C19H17Cl2FN4O and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID122573023
Molecular FormulaC19H17Cl2FN4O
Molecular Weight407.28 g/mol
Exact Mass406.08
IUPAC Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2FN4O/c1-2-17-24-19(13-6-7-15(21)16(22)9-13)25-26(17)11-18(27)23-10-12-4-3-5-14(20)8-12/h3-9H,2,10-11H2,1H3,(H,23,27)
InChIKeyHDURFVBSPVMPKS-UHFFFAOYSA-N
XLogP4.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide (CID 122573023) is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide is CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is HDURFVBSPVMPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O/c1-2-17-24-19(13-6-7-15(21)16(22)9-13)25-26(17)11-18(27)23-10-12-4-3-5-14(20)8-12/h3-9H,2,10-11H2,1H3,(H,23,27).
What are the key properties of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 407.28 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 122573023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).