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

C9H16N4O2S — CID 65294608

IUPACmethyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(C)n1CCN
InChIInChI=1S/C9H16N4O2S/c1-7-11-12-9(13(7)5-4-10)16-6-3-8(14)15-2/h3-6,10H2,1-2H3
InChIKeyIPRUAFSZOMMFPN-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.20
Rot. Bonds6

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

methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 65294608) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID65294608
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Namemethyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(C)n1CCN
InChIInChI=1S/C9H16N4O2S/c1-7-11-12-9(13(7)5-4-10)16-6-3-8(14)15-2/h3-6,10H2,1-2H3
InChIKeyIPRUAFSZOMMFPN-UHFFFAOYSA-N
XLogP0.20
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 65298925
3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 65294598
3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
CID 65299404
2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 112589758
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 65294799
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 65294748
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294883
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 65294559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 65294608) is methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)CCSc1nnc(C)n1CCN.
What is the InChIKey of methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is IPRUAFSZOMMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-7-11-12-9(13(7)5-4-10)16-6-3-8(14)15-2/h3-6,10H2,1-2H3.
What are the key properties of methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 244.32 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 65294608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).