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

C12H20N4O2S — CID 63916704

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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Related Compounds

methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 63915739
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
2-cyclopropyl-2-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 63916317
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921422
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231914
methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919683
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
ethyl 2-cyclopropyl-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(ethylamino)propanoate
CID 63921481
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 63919654

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).