5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole

C22H24ClN7OS — CID 60558354

IUPAC5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCOCCCn1c(SCc2nnnn2-c2c(C)cccc2C)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H24ClN7OS/c1-15-8-6-9-16(2)20(15)30-19(24-27-28-30)14-32-22-26-25-21(29(22)12-7-13-31-3)17-10-4-5-11-18(17)23/h4-6,8-11H,7,12-14H2,1-3H3
InChIKeyXXCXSAUGTNWJTB-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.52
Rot. Bonds9

About 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole

5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole (PubChem CID 60558354) has the molecular formula C22H24ClN7OS and a molecular weight of 470.00 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
PubChem CID60558354
Molecular FormulaC22H24ClN7OS
Molecular Weight470.00 g/mol
Exact Mass469.15
IUPAC Name5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
SMILESCOCCCn1c(SCc2nnnn2-c2c(C)cccc2C)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H24ClN7OS/c1-15-8-6-9-16(2)20(15)30-19(24-27-28-30)14-32-22-26-25-21(29(22)12-7-13-31-3)17-10-4-5-11-18(17)23/h4-6,8-11H,7,12-14H2,1-3H3
InChIKeyXXCXSAUGTNWJTB-UHFFFAOYSA-N
XLogP4.52
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
The IUPAC name of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole (CID 60558354) is 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
The canonical SMILES for 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole is COCCCn1c(SCc2nnnn2-c2c(C)cccc2C)nnc1-c1ccccc1Cl.
What is the InChIKey of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
The InChIKey is XXCXSAUGTNWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7OS/c1-15-8-6-9-16(2)20(15)30-19(24-27-28-30)14-32-22-26-25-21(29(22)12-7-13-31-3)17-10-4-5-11-18(17)23/h4-6,8-11H,7,12-14H2,1-3H3.
What are the key properties of 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole?
5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole has a molecular weight of 470.00 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole is sourced from PubChem (CID 60558354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).