4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole

C18H18N6O3S — CID 135340373

IUPAC4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CSc2ncn[nH]2)nnc1-c1ccc(C)o1
InChIInChI=1S/C18H18N6O3S/c1-11-7-8-14(27-11)17-22-21-15(9-28-18-19-10-20-23-18)24(17)16-12(25-2)5-4-6-13(16)26-3/h4-8,10H,9H2,1-3H3,(H,19,20,23)
InChIKeyZZGXKKZZXKXRQK-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.26
Rot. Bonds7

About 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole

4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole (PubChem CID 135340373) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole
PubChem CID135340373
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CSc2ncn[nH]2)nnc1-c1ccc(C)o1
InChIInChI=1S/C18H18N6O3S/c1-11-7-8-14(27-11)17-22-21-15(9-28-18-19-10-20-23-18)24(17)16-12(25-2)5-4-6-13(16)26-3/h4-8,10H,9H2,1-3H3,(H,19,20,23)
InChIKeyZZGXKKZZXKXRQK-UHFFFAOYSA-N
XLogP3.26
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole (CID 135340373) is 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole is COc1cccc(OC)c1-n1c(CSc2ncn[nH]2)nnc1-c1ccc(C)o1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole?
The InChIKey is ZZGXKKZZXKXRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-11-7-8-14(27-11)17-22-21-15(9-28-18-19-10-20-23-18)24(17)16-12(25-2)5-4-6-13(16)26-3/h4-8,10H,9H2,1-3H3,(H,19,20,23).
What are the key properties of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole?
4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole has a molecular weight of 398.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-triazole is sourced from PubChem (CID 135340373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).