3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C10H17N3O2S — CID 2768534

IUPAC3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(CC(OC)OC)n1C
InChIInChI=1S/C10H17N3O2S/c1-5-6-16-10-12-11-8(13(10)2)7-9(14-3)15-4/h5,9H,1,6-7H2,2-4H3
InChIKeyRCQPBVCPHMGHFM-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.25
Rot. Bonds7

About 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 2768534) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID2768534
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(CC(OC)OC)n1C
InChIInChI=1S/C10H17N3O2S/c1-5-6-16-10-12-11-8(13(10)2)7-9(14-3)15-4/h5,9H,1,6-7H2,2-4H3
InChIKeyRCQPBVCPHMGHFM-UHFFFAOYSA-N
XLogP1.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 2768534) is 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(CC(OC)OC)n1C.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is RCQPBVCPHMGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-5-6-16-10-12-11-8(13(10)2)7-9(14-3)15-4/h5,9H,1,6-7H2,2-4H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 243.33 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2768534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).