methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C10H19N5O2S — CID 46306404

IUPACmethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1CCCN(C)C
InChIInChI=1S/C10H19N5O2S/c1-14(2)5-4-6-15-9(11)12-13-10(15)18-7-8(16)17-3/h4-7H2,1-3H3,(H2,11,12)
InChIKeyWHDCRCFPFZVEGH-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.08
Rot. Bonds7

About methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306404) has the molecular formula C10H19N5O2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306404
Molecular FormulaC10H19N5O2S
Molecular Weight273.36 g/mol
Exact Mass273.13
IUPAC Namemethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(N)n1CCCN(C)C
InChIInChI=1S/C10H19N5O2S/c1-14(2)5-4-6-15-9(11)12-13-10(15)18-7-8(16)17-3/h4-7H2,1-3H3,(H2,11,12)
InChIKeyWHDCRCFPFZVEGH-UHFFFAOYSA-N
XLogP0.08
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306404) is methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(N)n1CCCN(C)C.
What is the InChIKey of methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WHDCRCFPFZVEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2S/c1-14(2)5-4-6-15-9(11)12-13-10(15)18-7-8(16)17-3/h4-7H2,1-3H3,(H2,11,12).
What are the key properties of methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 273.36 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).