methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C23H24N4O2S — CID 2224874

IUPACmethyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)OC
InChIInChI=1S/C23H24N4O2S/c1-16(2)14-27-21(24-25-23(27)30-15-22(28)29-3)12-13-26-19-10-6-4-8-17(19)18-9-5-7-11-20(18)26/h4-11H,1,12-15H2,2-3H3
InChIKeyPRQWGNCZTWYKCO-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.47
Rot. Bonds8

About methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2224874) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2224874
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Namemethyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)OC
InChIInChI=1S/C23H24N4O2S/c1-16(2)14-27-21(24-25-23(27)30-15-22(28)29-3)12-13-26-19-10-6-4-8-17(19)18-9-5-7-11-20(18)26/h4-11H,1,12-15H2,2-3H3
InChIKeyPRQWGNCZTWYKCO-UHFFFAOYSA-N
XLogP4.47
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2224874) is methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PRQWGNCZTWYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16(2)14-27-21(24-25-23(27)30-15-22(28)29-3)12-13-26-19-10-6-4-8-17(19)18-9-5-7-11-20(18)26/h4-11H,1,12-15H2,2-3H3.
What are the key properties of methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 420.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2224874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).