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

C21H28ClN3O3S — CID 135440148

IUPAC3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2
InChIInChI=1S/C21H28ClN3O3S/c1-3-29(27,28)13-12-20-6-9-21(10-7-20,11-8-20)19-24-23-18(25(19)2)16-5-4-15(26)14-17(16)22/h4-5,14,26H,3,6-13H2,1-2H3
InChIKeyDKVFLOAIDJATMS-UHFFFAOYSA-N
MW437.99 g/mol
LogP4.26
Rot. Bonds6

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

3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol (PubChem CID 135440148) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
PubChem CID135440148
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2
InChIInChI=1S/C21H28ClN3O3S/c1-3-29(27,28)13-12-20-6-9-21(10-7-20,11-8-20)19-24-23-18(25(19)2)16-5-4-15(26)14-17(16)22/h4-5,14,26H,3,6-13H2,1-2H3
InChIKeyDKVFLOAIDJATMS-UHFFFAOYSA-N
XLogP4.26
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol (CID 135440148) is 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol is CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2.
What is the InChIKey of 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is DKVFLOAIDJATMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-3-29(27,28)13-12-20-6-9-21(10-7-20,11-8-20)19-24-23-18(25(19)2)16-5-4-15(26)14-17(16)22/h4-5,14,26H,3,6-13H2,1-2H3.
What are the key properties of 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 437.99 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-[4-(2-ethylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135440148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).