2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid

C27H26Cl2N4O3 — CID 19781912

IUPAC2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid
SMILESCCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(NC(C(=O)O)c2ccccc2Cl)cc1
InChIInChI=1S/C27H26Cl2N4O3/c1-2-3-12-24-31-33(23-11-7-6-10-22(23)29)27(36)32(24)17-18-13-15-19(16-14-18)30-25(26(34)35)20-8-4-5-9-21(20)28/h4-11,13-16,25,30H,2-3,12,17H2,1H3,(H,34,35)
InChIKeyMKANOUQYXXMGDT-UHFFFAOYSA-N
MW525.44 g/mol
LogP5.97
Rot. Bonds10

About 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid

2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid (PubChem CID 19781912) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid
PubChem CID19781912
Molecular FormulaC27H26Cl2N4O3
Molecular Weight525.44 g/mol
Exact Mass524.14
IUPAC Name2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid
SMILESCCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(NC(C(=O)O)c2ccccc2Cl)cc1
InChIInChI=1S/C27H26Cl2N4O3/c1-2-3-12-24-31-33(23-11-7-6-10-22(23)29)27(36)32(24)17-18-13-15-19(16-14-18)30-25(26(34)35)20-8-4-5-9-21(20)28/h4-11,13-16,25,30H,2-3,12,17H2,1H3,(H,34,35)
InChIKeyMKANOUQYXXMGDT-UHFFFAOYSA-N
XLogP5.97
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid (CID 19781912) is 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid is CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(NC(C(=O)O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid?
The InChIKey is MKANOUQYXXMGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c1-2-3-12-24-31-33(23-11-7-6-10-22(23)29)27(36)32(24)17-18-13-15-19(16-14-18)30-25(26(34)35)20-8-4-5-9-21(20)28/h4-11,13-16,25,30H,2-3,12,17H2,1H3,(H,34,35).
What are the key properties of 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid?
2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid has a molecular weight of 525.44 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butyl-1-(2-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]anilino]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 19781912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).