3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

C19H17Cl2N3 — CID 20724912

IUPAC3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H17Cl2N3/c1-24-17(13-4-2-5-16(21)12-13)22-23-18(24)19(10-3-11-19)14-6-8-15(20)9-7-14/h2,4-9,12H,3,10-11H2,1H3
InChIKeyNQHSJELQQVWZJD-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.26
Rot. Bonds3

About 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole

3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 20724912) has the molecular formula C19H17Cl2N3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID20724912
Molecular FormulaC19H17Cl2N3
Molecular Weight358.27 g/mol
Exact Mass357.08
IUPAC Name3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H17Cl2N3/c1-24-17(13-4-2-5-16(21)12-13)22-23-18(24)19(10-3-11-19)14-6-8-15(20)9-7-14/h2,4-9,12H,3,10-11H2,1H3
InChIKeyNQHSJELQQVWZJD-UHFFFAOYSA-N
XLogP5.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 9998483
3-(1-(4-Chlorophenyl)cyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10335880
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2,4-dichlorophenyl)-4-methyl-4H-1,2,4-triazole
CID 20724901
3-(3-Chloro-biphenyl-4-yl)-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole
CID 24857855
3-chloro-4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)aniline
CID 54581096
Sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate
CID 23697615
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
3-(4-chlorophenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 9975639
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-o-tolyl-4H-1,2,4-triazole
CID 10315044
3-Biphenyl-4-yl-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole
CID 10340916
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazole
CID 10359991
3-[1-(4-Chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10360107

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 20724912) is 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is Cn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is NQHSJELQQVWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3/c1-24-17(13-4-2-5-16(21)12-13)22-23-18(24)19(10-3-11-19)14-6-8-15(20)9-7-14/h2,4-9,12H,3,10-11H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 358.27 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 20724912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).