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

C19H17Cl2FN4O — CID 122572995

IUPAC2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1C(Cc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C19H17Cl2FN4O/c1-2-17-24-19(12-6-7-14(21)15(22)10-12)25-26(17)16(18(23)27)9-11-4-3-5-13(20)8-11/h3-8,10,16H,2,9H2,1H3,(H2,23,27)
InChIKeyGZRMMZCYNJJJJR-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.22
Rot. Bonds6

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

2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide (PubChem CID 122572995) 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]-3-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide
PubChem CID122572995
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]-3-(3-chlorophenyl)propanamide
SMILESCCc1nc(-c2ccc(Cl)c(F)c2)nn1C(Cc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C19H17Cl2FN4O/c1-2-17-24-19(12-6-7-14(21)15(22)10-12)25-26(17)16(18(23)27)9-11-4-3-5-13(20)8-11/h3-8,10,16H,2,9H2,1H3,(H2,23,27)
InChIKeyGZRMMZCYNJJJJR-UHFFFAOYSA-N
XLogP4.22
TPSA73.80 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 ≤ 54.22
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]-3-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide (CID 122572995) is 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide is CCc1nc(-c2ccc(Cl)c(F)c2)nn1C(Cc1cccc(Cl)c1)C(N)=O.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide?
The InChIKey is GZRMMZCYNJJJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O/c1-2-17-24-19(12-6-7-14(21)15(22)10-12)25-26(17)16(18(23)27)9-11-4-3-5-13(20)8-11/h3-8,10,16H,2,9H2,1H3,(H2,23,27).
What are the key properties of 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide?
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-3-(3-chlorophenyl)propanamide has a molecular weight of 407.28 g/mol, XLogP of 4.22, 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]-3-(3-chlorophenyl)propanamide is sourced from PubChem (CID 122572995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).