methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate

C10H12N4O3 — CID 54885219

IUPACmethyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCc1ncn[nH]1
InChIInChI=1S/C10H12N4O3/c1-16-10(15)9-7(2-3-17-9)4-11-5-8-12-6-13-14-8/h2-3,6,11H,4-5H2,1H3,(H,12,13,14)
InChIKeyKGYXXVUPCPHSCI-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.47
Rot. Bonds5

About methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate

methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate (PubChem CID 54885219) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate
PubChem CID54885219
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Namemethyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCc1ncn[nH]1
InChIInChI=1S/C10H12N4O3/c1-16-10(15)9-7(2-3-17-9)4-11-5-8-12-6-13-14-8/h2-3,6,11H,4-5H2,1H3,(H,12,13,14)
InChIKeyKGYXXVUPCPHSCI-UHFFFAOYSA-N
XLogP0.47
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[[(4-ethylphenyl)methylamino]methyl]furan-2-carboxylate
CID 103827308
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
CID 106395132
methyl 3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]furan-2-carboxylate
CID 82732224
methyl 3-[[(3-methyl-4-pyridinyl)methylamino]methyl]furan-2-carboxylate
CID 114699136
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[(2-ethylsulfonylethylamino)methyl]furan-2-carboxylate
CID 103921879
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
methyl 3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylate
CID 43777897
methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
CID 103920442
methyl 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
CID 63332859
1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54884867

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate (CID 54885219) is methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNCc1ncn[nH]1.
What is the InChIKey of methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate?
The InChIKey is KGYXXVUPCPHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-16-10(15)9-7(2-3-17-9)4-11-5-8-12-6-13-14-8/h2-3,6,11H,4-5H2,1H3,(H,12,13,14).
What are the key properties of methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate?
methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 54885219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).