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

C20H18Cl2N4O — CID 54581095

IUPAC3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H18Cl2N4O/c1-26-18(15-8-3-12(17(23)27)11-16(15)22)24-25-19(26)20(9-2-10-20)13-4-6-14(21)7-5-13/h3-8,11H,2,9-10H2,1H3,(H2,23,27)
InChIKeyXRKNMGUUBWDXPL-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.36
Rot. Bonds4

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

3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide (PubChem CID 54581095) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
PubChem CID54581095
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Name3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(-c2ccc(C(N)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H18Cl2N4O/c1-26-18(15-8-3-12(17(23)27)11-16(15)22)24-25-19(26)20(9-2-10-20)13-4-6-14(21)7-5-13/h3-8,11H,2,9-10H2,1H3,(H2,23,27)
InChIKeyXRKNMGUUBWDXPL-UHFFFAOYSA-N
XLogP4.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Chloro-biphenyl-4-yl)-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole
CID 24857855
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)benzamide
CID 54580118
4-[[2-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-N-hydroxybenzamide
CID 135357481
N-tert-butyl-4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)benzamide
CID 54581094
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-N-cyclopropylbenzamide
CID 54582134
azetidin-1-yl(4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)methanone
CID 54582135
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)isophthalamide
CID 54582164
(4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)(morpholino)methanone
CID 54583079
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-N-cyclobutylbenzamide
CID 54584081
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-N-ethylbenzamide
CID 54585029
(4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)(pyrrolidin-1-yl)methanone
CID 54586966
3-chloro-4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 54586967

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]benzamide?
The IUPAC name of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide (CID 54581095) is 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide is Cn1c(-c2ccc(C(N)=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]benzamide?
The InChIKey is XRKNMGUUBWDXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c1-26-18(15-8-3-12(17(23)27)11-16(15)22)24-25-19(26)20(9-2-10-20)13-4-6-14(21)7-5-13/h3-8,11H,2,9-10H2,1H3,(H2,23,27).
What are the key properties of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide?
3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]benzamide has a molecular weight of 401.30 g/mol, XLogP of 4.36, 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]benzamide is sourced from PubChem (CID 54581095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).