methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate

C12H22N4O2S — CID 104603907

IUPACmethyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(C)(CCSc1ncnn1C)C(=O)OC
InChIInChI=1S/C12H22N4O2S/c1-5-7-14-12(2,10(17)18-4)6-8-19-11-13-9-15-16(11)3/h9,14H,5-8H2,1-4H3
InChIKeyMCVUESGNNPLHPD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.23
Rot. Bonds8

About methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate

methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate (PubChem CID 104603907) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
PubChem CID104603907
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Namemethyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(C)(CCSc1ncnn1C)C(=O)OC
InChIInChI=1S/C12H22N4O2S/c1-5-7-14-12(2,10(17)18-4)6-8-19-11-13-9-15-16(11)3/h9,14H,5-8H2,1-4H3
InChIKeyMCVUESGNNPLHPD-UHFFFAOYSA-N
XLogP1.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate with MolForge

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Related Compounds

methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoate
CID 104603976
2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 104603895
2-(ethylamino)-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104603871
methyl 2-methyl-2-(methylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603911
methyl 2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104602571
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903
2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
CID 104603842
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
3-methoxy-3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 114228939
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 104603816

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
The IUPAC name of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate (CID 104603907) is methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
The canonical SMILES for methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate is CCCNC(C)(CCSc1ncnn1C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
The InChIKey is MCVUESGNNPLHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-5-7-14-12(2,10(17)18-4)6-8-19-11-13-9-15-16(11)3/h9,14H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate?
methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate has a molecular weight of 286.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate is sourced from PubChem (CID 104603907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).