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Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate

C12H20N4O2S — CID 63916704

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
SMILESCCNC(CSc1ncn[nH]1)(C(=O)OCC)C1CC1
InChIInChI=1S/C12H20N4O2S/c1-3-14-12(9-5-6-9,10(17)18-4-2)7-19-11-13-8-15-16-11/h8-9,14H,3-7H2,1-2H3,(H,13,15,16)
InChIKeyCPHUTWFRMIUJQZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.22
Rot. Bonds8

About Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate

Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (PubChem CID 63916704) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.

Molecular Properties

Compound NameEthyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
PubChem CID63916704
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
SMILESCCNC(CSc1ncn[nH]1)(C(=O)OCC)C1CC1
InChIInChI=1S/C12H20N4O2S/c1-3-14-12(9-5-6-9,10(17)18-4-2)7-19-11-13-8-15-16-11/h8-9,14H,3-7H2,1-2H3,(H,13,15,16)
InChIKeyCPHUTWFRMIUJQZ-UHFFFAOYSA-N
XLogP1.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The IUPAC name of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (CID 63916704) is ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.
What is the SMILES notation for Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The canonical SMILES for Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is CCNC(CSc1ncn[nH]1)(C(=O)OCC)C1CC1.
What is the InChIKey of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The InChIKey is CPHUTWFRMIUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-14-12(9-5-6-9,10(17)18-4-2)7-19-11-13-8-15-16-11/h8-9,14H,3-7H2,1-2H3,(H,13,15,16).
What are the key properties of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate has a molecular weight of 284.38 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is sourced from PubChem (CID 63916704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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