4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole

C13H17N3O2S — CID 3228103

IUPAC4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOCCn1c(SC)nnc1-c1cccc(OC)c1
InChIInChI=1S/C13H17N3O2S/c1-17-8-7-16-12(14-15-13(16)19-3)10-5-4-6-11(9-10)18-2/h4-6,9H,7-8H2,1-3H3
InChIKeyNMSHJTPCKGXTHU-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.32
Rot. Bonds6

About 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole

4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 3228103) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID3228103
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOCCn1c(SC)nnc1-c1cccc(OC)c1
InChIInChI=1S/C13H17N3O2S/c1-17-8-7-16-12(14-15-13(16)19-3)10-5-4-6-11(9-10)18-2/h4-6,9H,7-8H2,1-3H3
InChIKeyNMSHJTPCKGXTHU-UHFFFAOYSA-N
XLogP2.32
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (CID 3228103) is 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is COCCn1c(SC)nnc1-c1cccc(OC)c1.
What is the InChIKey of 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is NMSHJTPCKGXTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-17-8-7-16-12(14-15-13(16)19-3)10-5-4-6-11(9-10)18-2/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 279.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3228103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).