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

C19H18ClN3O — CID 135612240

IUPAC4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18ClN3O/c1-23-17(13-3-9-16(24)10-4-13)21-22-18(23)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10,24H,2,11-12H2,1H3
InChIKeyWTQKKLLPYZOULB-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.31
Rot. Bonds3

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

4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol (PubChem CID 135612240) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
PubChem CID135612240
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18ClN3O/c1-23-17(13-3-9-16(24)10-4-13)21-22-18(23)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10,24H,2,11-12H2,1H3
InChIKeyWTQKKLLPYZOULB-UHFFFAOYSA-N
XLogP4.31
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 44576636
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10473292
3-(1-(4-chlorophenyl)cyclobutyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 11742158
2-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 135465949
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-2-fluorophenol
CID 135492551
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(3-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 44576637
3-(1-(4-chlorophenyl)cyclobutyl)-5-(4-cyclopropoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 44576707
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-phenoxyphenyl)-4H-1,2,4-triazole
CID 44576802
3-[1-(4-Chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 10387725
3-[1-(4-Chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 10412682

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol (CID 135612240) is 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol is Cn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is WTQKKLLPYZOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-23-17(13-3-9-16(24)10-4-13)21-22-18(23)19(11-2-12-19)14-5-7-15(20)8-6-14/h3-10,24H,2,11-12H2,1H3.
What are the key properties of 4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 339.83 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]phenol is sourced from PubChem (CID 135612240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).