5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole

C22H22ClN7OS — CID 60558193

IUPAC5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H22ClN7OS/c1-14-6-5-7-15(2)21(14)30-20(25-27-28-30)13-32-22-26-24-19(29(22)16-10-11-16)12-31-18-9-4-3-8-17(18)23/h3-9,16H,10-13H2,1-2H3
InChIKeyOCEYRZISQIJSAX-UHFFFAOYSA-N
MW467.99 g/mol
LogP4.73
Rot. Bonds8

About 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole

5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole (PubChem CID 60558193) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
PubChem CID60558193
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCc1cccc(C)c1-n1nnnc1CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C22H22ClN7OS/c1-14-6-5-7-15(2)21(14)30-20(25-27-28-30)13-32-22-26-24-19(29(22)16-10-11-16)12-31-18-9-4-3-8-17(18)23/h3-9,16H,10-13H2,1-2H3
InChIKeyOCEYRZISQIJSAX-UHFFFAOYSA-N
XLogP4.73
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
The IUPAC name of 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole (CID 60558193) is 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
The canonical SMILES for 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole is Cc1cccc(C)c1-n1nnnc1CSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
The InChIKey is OCEYRZISQIJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-14-6-5-7-15(2)21(14)30-20(25-27-28-30)13-32-22-26-24-19(29(22)16-10-11-16)12-31-18-9-4-3-8-17(18)23/h3-9,16H,10-13H2,1-2H3.
What are the key properties of 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole has a molecular weight of 467.99 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole is sourced from PubChem (CID 60558193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).