5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

C14H16N6O2S2 — CID 650761

IUPAC5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1cc(CSc2ncn[nH]2)c(OC)cc1CSc1ncn[nH]1
InChIInChI=1S/C14H16N6O2S2/c1-21-11-3-10(6-24-14-16-8-18-20-14)12(22-2)4-9(11)5-23-13-15-7-17-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyRERXLIQDIRLVSN-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.52
Rot. Bonds8

About 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 650761) has the molecular formula C14H16N6O2S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID650761
Molecular FormulaC14H16N6O2S2
Molecular Weight364.46 g/mol
Exact Mass364.08
IUPAC Name5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1cc(CSc2ncn[nH]2)c(OC)cc1CSc1ncn[nH]1
InChIInChI=1S/C14H16N6O2S2/c1-21-11-3-10(6-24-14-16-8-18-20-14)12(22-2)4-9(11)5-23-13-15-7-17-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17,19)(H,16,18,20)
InChIKeyRERXLIQDIRLVSN-UHFFFAOYSA-N
XLogP2.52
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 650761) is 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is COc1cc(CSc2ncn[nH]2)c(OC)cc1CSc1ncn[nH]1.
What is the InChIKey of 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is RERXLIQDIRLVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S2/c1-21-11-3-10(6-24-14-16-8-18-20-14)12(22-2)4-9(11)5-23-13-15-7-17-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,17,19)(H,16,18,20).
What are the key properties of 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 364.46 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethoxy-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 650761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).