4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole

C16H17N3O3S — CID 135340382

IUPAC4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(SC)nnc1-c1ccc(C)o1
InChIInChI=1S/C16H17N3O3S/c1-10-8-9-13(22-10)15-17-18-16(23-4)19(15)14-11(20-2)6-5-7-12(14)21-3/h5-9H,1-4H3
InChIKeyRPOGMIXOGDSISU-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.57
Rot. Bonds5

About 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole

4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 135340382) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID135340382
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(SC)nnc1-c1ccc(C)o1
InChIInChI=1S/C16H17N3O3S/c1-10-8-9-13(22-10)15-17-18-16(23-4)19(15)14-11(20-2)6-5-7-12(14)21-3/h5-9H,1-4H3
InChIKeyRPOGMIXOGDSISU-UHFFFAOYSA-N
XLogP3.57
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole (CID 135340382) is 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole is COc1cccc(OC)c1-n1c(SC)nnc1-c1ccc(C)o1.
What is the InChIKey of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is RPOGMIXOGDSISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-8-9-13(22-10)15-17-18-16(23-4)19(15)14-11(20-2)6-5-7-12(14)21-3/h5-9H,1-4H3.
What are the key properties of 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole?
4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 331.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 135340382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).