ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate

C15H18N4O2S — CID 18570017

IUPACethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc2n1CCN2c1ccccc1
InChIInChI=1S/C15H18N4O2S/c1-3-21-13(20)11(2)22-15-17-16-14-18(9-10-19(14)15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyFVPFMCDQGXKGQF-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate

ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate (PubChem CID 18570017) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate
PubChem CID18570017
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc2n1CCN2c1ccccc1
InChIInChI=1S/C15H18N4O2S/c1-3-21-13(20)11(2)22-15-17-16-14-18(9-10-19(14)15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyFVPFMCDQGXKGQF-UHFFFAOYSA-N
XLogP2.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate (CID 18570017) is ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc2n1CCN2c1ccccc1.
What is the InChIKey of ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate?
The InChIKey is FVPFMCDQGXKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-21-13(20)11(2)22-15-17-16-14-18(9-10-19(14)15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate?
ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate has a molecular weight of 318.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-phenyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 18570017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).