3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid

C20H17Cl2N3O2 — CID 54586967

IUPAC3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H17Cl2N3O2/c1-25-17(15-8-3-12(18(26)27)11-16(15)22)23-24-19(25)20(9-2-10-20)13-4-6-14(21)7-5-13/h3-8,11H,2,9-10H2,1H3,(H,26,27)
InChIKeyCXEOROMWHNWONF-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.96
Rot. Bonds4

About 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid

3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 54586967) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid
PubChem CID54586967
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H17Cl2N3O2/c1-25-17(15-8-3-12(18(26)27)11-16(15)22)23-24-19(25)20(9-2-10-20)13-4-6-14(21)7-5-13/h3-8,11H,2,9-10H2,1H3,(H,26,27)
InChIKeyCXEOROMWHNWONF-UHFFFAOYSA-N
XLogP4.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid (CID 54586967) is 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid is Cn1c(-c2ccc(C(=O)O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is CXEOROMWHNWONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c1-25-17(15-8-3-12(18(26)27)11-16(15)22)23-24-19(25)20(9-2-10-20)13-4-6-14(21)7-5-13/h3-8,11H,2,9-10H2,1H3,(H,26,27).
What are the key properties of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 402.28 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 54586967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).