4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole

C22H24N6O2S2 — CID 648037

IUPAC4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
SMILESCn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C22H24N6O2S2/c1-27-19(15-29-17-9-5-3-6-10-17)23-25-21(27)31-13-14-32-22-26-24-20(28(22)2)16-30-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
InChIKeyXUWKESGRGISRRZ-UHFFFAOYSA-N
MW468.61 g/mol
LogP3.99
Rot. Bonds11

About 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole

4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole (PubChem CID 648037) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
PubChem CID648037
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
SMILESCn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C
InChIInChI=1S/C22H24N6O2S2/c1-27-19(15-29-17-9-5-3-6-10-17)23-25-21(27)31-13-14-32-22-26-24-20(28(22)2)16-30-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
InChIKeyXUWKESGRGISRRZ-UHFFFAOYSA-N
XLogP3.99
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole (CID 648037) is 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole is Cn1c(COc2ccccc2)nnc1SCCSc1nnc(COc2ccccc2)n1C.
What is the InChIKey of 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
The InChIKey is XUWKESGRGISRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-27-19(15-29-17-9-5-3-6-10-17)23-25-21(27)31-13-14-32-22-26-24-20(28(22)2)16-30-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3.
What are the key properties of 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole?
4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole has a molecular weight of 468.61 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 648037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).