3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H16N4O2 — CID 137210298

IUPAC3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2cccc(CNCc3n[nH]c(=O)[nH]3)c2)o1
InChIInChI=1S/C15H16N4O2/c1-10-5-6-13(21-10)12-4-2-3-11(7-12)8-16-9-14-17-15(20)19-18-14/h2-7,16H,8-9H2,1H3,(H2,17,18,19,20)
InChIKeyMVJLOTHSFLMIRU-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.96
Rot. Bonds5

About 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137210298) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137210298
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(-c2cccc(CNCc3n[nH]c(=O)[nH]3)c2)o1
InChIInChI=1S/C15H16N4O2/c1-10-5-6-13(21-10)12-4-2-3-11(7-12)8-16-9-14-17-15(20)19-18-14/h2-7,16H,8-9H2,1H3,(H2,17,18,19,20)
InChIKeyMVJLOTHSFLMIRU-UHFFFAOYSA-N
XLogP1.96
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(5-methylfuran-2-yl)phenyl]propan-1-ol
CID 170887659
[3-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]methanamine
CID 115213024
ethane;5-(5-methylfuran-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 144951341
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74232415
2-[1H-imidazol-2-ylmethyl-[[3-(5-methylfuran-2-yl)phenyl]methyl]amino]ethanol
CID 135114004
2-methyl-4-[[4-[[3-(5-methylfuran-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 77088274
2-[3-(5-methylfuran-2-yl)phenyl]-1H-benzimidazole
CID 168553508
1-(3-ethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60776548
N-[[5-(3-propylphenyl)furan-2-yl]methyl]ethanamine
CID 106888028
3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
CID 135905243
1-(3-fluorophenyl)-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 46784765

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137210298) is 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(-c2cccc(CNCc3n[nH]c(=O)[nH]3)c2)o1.
What is the InChIKey of 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MVJLOTHSFLMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10-5-6-13(21-10)12-4-2-3-11(7-12)8-16-9-14-17-15(20)19-18-14/h2-7,16H,8-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 284.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(5-methylfuran-2-yl)phenyl]methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137210298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).