4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide

C21H20ClN5O2 — CID 54582164

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide
SMILESCn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H20ClN5O2/c1-27-19(15-8-3-12(17(23)28)11-16(15)18(24)29)25-26-20(27)21(9-2-10-21)13-4-6-14(22)7-5-13/h3-8,11H,2,9-10H2,1H3,(H2,23,28)(H2,24,29)
InChIKeyGDQHXKRHLIAGIA-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.80
Rot. Bonds5

About 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide (PubChem CID 54582164) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide
PubChem CID54582164
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide
SMILESCn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H20ClN5O2/c1-27-19(15-8-3-12(17(23)28)11-16(15)18(24)29)25-26-20(27)21(9-2-10-21)13-4-6-14(22)7-5-13/h3-8,11H,2,9-10H2,1H3,(H2,23,28)(H2,24,29)
InChIKeyGDQHXKRHLIAGIA-UHFFFAOYSA-N
XLogP2.80
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide (CID 54582164) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide is Cn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide?
The InChIKey is GDQHXKRHLIAGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-27-19(15-8-3-12(17(23)28)11-16(15)18(24)29)25-26-20(27)21(9-2-10-21)13-4-6-14(22)7-5-13/h3-8,11H,2,9-10H2,1H3,(H2,23,28)(H2,24,29).
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 409.88 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 54582164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).