methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate

C10H12N4O3 — CID 86804435

IUPACmethyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc(NCc2ccco2)n1
InChIInChI=1S/C10H12N4O3/c1-16-9(15)6-14-7-12-10(13-14)11-5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,11,13)
InChIKeyUIRRYLHHGHAVSW-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate

methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate (PubChem CID 86804435) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate
PubChem CID86804435
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Namemethyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc(NCc2ccco2)n1
InChIInChI=1S/C10H12N4O3/c1-16-9(15)6-14-7-12-10(13-14)11-5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,11,13)
InChIKeyUIRRYLHHGHAVSW-UHFFFAOYSA-N
XLogP0.66
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]carbamoylamino]pyrazol-1-yl]acetate
CID 56793025
N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 28514232
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889360
methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
N-(furan-2-ylmethyl)-3-methoxy-1-methylpyrazol-4-amine;hydrochloride
CID 126966130
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109303310
azepan-1-yl-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109303309
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
N-(furan-2-ylmethyl)acetamide
CID 2394850
N-[4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112889223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate (CID 86804435) is methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1cnc(NCc2ccco2)n1.
What is the InChIKey of methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate?
The InChIKey is UIRRYLHHGHAVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-16-9(15)6-14-7-12-10(13-14)11-5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,11,13).
What are the key properties of methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate has a molecular weight of 236.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 86804435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).