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

C19H18ClN3O — CID 135465949

IUPAC2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18ClN3O/c1-23-17(15-5-2-3-6-16(15)24)21-22-18(23)19(11-4-12-19)13-7-9-14(20)10-8-13/h2-3,5-10,24H,4,11-12H2,1H3
InChIKeyRXQRMKXPLSFHNN-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.31
Rot. Bonds3

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

2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol (PubChem CID 135465949) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
PubChem CID135465949
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18ClN3O/c1-23-17(15-5-2-3-6-16(15)24)21-22-18(23)19(11-4-12-19)13-7-9-14(20)10-8-13/h2-3,5-10,24H,4,11-12H2,1H3
InChIKeyRXQRMKXPLSFHNN-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

4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenol
CID 135612240
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
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)-4-methyl-5-(4-phenoxyphenyl)-4H-1,2,4-triazole
CID 44576802
7-Chloro-2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]naphthalen-1-ol
CID 136036583
2-[5-Methylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]phenol
CID 863600
2,4-ditert-butyl-6-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987640

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol (CID 135465949) is 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol is Cn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is RXQRMKXPLSFHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-23-17(15-5-2-3-6-16(15)24)21-22-18(23)19(11-4-12-19)13-7-9-14(20)10-8-13/h2-3,5-10,24H,4,11-12H2,1H3.
What are the key properties of 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
2-[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 2-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135465949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).