3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol

C22H30ClN3O — CID 136503544

IUPAC3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
SMILESCCCC(C)C1CC2CCC1(c1nnc(-c3ccc(O)cc3Cl)n1C)CC2
InChIInChI=1S/C22H30ClN3O/c1-4-5-14(2)18-12-15-8-10-22(18,11-9-15)21-25-24-20(26(21)3)17-7-6-16(27)13-19(17)23/h6-7,13-15,18,27H,4-5,8-12H2,1-3H3
InChIKeyTUPQPQCTOTTWRX-UHFFFAOYSA-N
MW387.96 g/mol
LogP5.73
Rot. Bonds5

About 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol

3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 136503544) has the molecular formula C22H30ClN3O and a molecular weight of 387.96 g/mol. Its IUPAC name is 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
PubChem CID136503544
Molecular FormulaC22H30ClN3O
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol
SMILESCCCC(C)C1CC2CCC1(c1nnc(-c3ccc(O)cc3Cl)n1C)CC2
InChIInChI=1S/C22H30ClN3O/c1-4-5-14(2)18-12-15-8-10-22(18,11-9-15)21-25-24-20(26(21)3)17-7-6-16(27)13-19(17)23/h6-7,13-15,18,27H,4-5,8-12H2,1-3H3
InChIKeyTUPQPQCTOTTWRX-UHFFFAOYSA-N
XLogP5.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.96
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol (CID 136503544) is 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol is CCCC(C)C1CC2CCC1(c1nnc(-c3ccc(O)cc3Cl)n1C)CC2.
What is the InChIKey of 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is TUPQPQCTOTTWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O/c1-4-5-14(2)18-12-15-8-10-22(18,11-9-15)21-25-24-20(26(21)3)17-7-6-16(27)13-19(17)23/h6-7,13-15,18,27H,4-5,8-12H2,1-3H3.
What are the key properties of 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol?
3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 387.96 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-methyl-5-(2-pentan-2-yl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136503544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).