methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate

C10H16N4O2S — CID 63915739

IUPACmethyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
SMILESCNC(CSc1ncn[nH]1)(C(=O)OC)C1CC1
InChIInChI=1S/C10H16N4O2S/c1-11-10(7-3-4-7,8(15)16-2)5-17-9-12-6-13-14-9/h6-7,11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyLEUQYXIIQQTHFG-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.44
Rot. Bonds6

About methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate

methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (PubChem CID 63915739) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
PubChem CID63915739
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Namemethyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
SMILESCNC(CSc1ncn[nH]1)(C(=O)OC)C1CC1
InChIInChI=1S/C10H16N4O2S/c1-11-10(7-3-4-7,8(15)16-2)5-17-9-12-6-13-14-9/h6-7,11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyLEUQYXIIQQTHFG-UHFFFAOYSA-N
XLogP0.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate (CID 63915739) is methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is CNC(CSc1ncn[nH]1)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
The InChIKey is LEUQYXIIQQTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-11-10(7-3-4-7,8(15)16-2)5-17-9-12-6-13-14-9/h6-7,11H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate?
methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate has a molecular weight of 256.33 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate is sourced from PubChem (CID 63915739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).