methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate

C12H22N4O2S — CID 55193425

IUPACmethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSc1nnc(C)n1C)NC(C)C
InChIInChI=1S/C12H22N4O2S/c1-8(2)13-12(4,10(17)18-6)7-19-11-15-14-9(3)16(11)5/h8,13H,7H2,1-6H3
InChIKeyMPSQXFIKESZNLD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.15
Rot. Bonds6

About methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate

methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 55193425) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID55193425
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Namemethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSc1nnc(C)n1C)NC(C)C
InChIInChI=1S/C12H22N4O2S/c1-8(2)13-12(4,10(17)18-6)7-19-11-15-14-9(3)16(11)5/h8,13H,7H2,1-6H3
InChIKeyMPSQXFIKESZNLD-UHFFFAOYSA-N
XLogP1.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (CID 55193425) is methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSc1nnc(C)n1C)NC(C)C.
What is the InChIKey of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is MPSQXFIKESZNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-8(2)13-12(4,10(17)18-6)7-19-11-15-14-9(3)16(11)5/h8,13H,7H2,1-6H3.
What are the key properties of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 286.40 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 55193425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).