2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine

C16H18N4O — CID 131922638

IUPAC2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cc(C)cc(-n2nc(-c3ccco3)nc2CCN)c1
InChIInChI=1S/C16H18N4O/c1-11-8-12(2)10-13(9-11)20-15(5-6-17)18-16(19-20)14-4-3-7-21-14/h3-4,7-10H,5-6,17H2,1-2H3
InChIKeyINMXXELLAMQIEP-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.65
Rot. Bonds4

About 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine

2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 131922638) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID131922638
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cc(C)cc(-n2nc(-c3ccco3)nc2CCN)c1
InChIInChI=1S/C16H18N4O/c1-11-8-12(2)10-13(9-11)20-15(5-6-17)18-16(19-20)14-4-3-7-21-14/h3-4,7-10H,5-6,17H2,1-2H3
InChIKeyINMXXELLAMQIEP-UHFFFAOYSA-N
XLogP2.65
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-amine
CID 131934038
5-[2-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 72885214
4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4908452
2-[2-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667858
2-[2-(furan-2-yl)-1,3-oxazol-5-yl]ethanamine
CID 82468239
(3,5-dimethylphenyl)-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 90508932
10-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2007093
4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340258
2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481041
3-(furan-2-yl)-4-methylaniline
CID 61319019
[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82195251
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine (CID 131922638) is 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine is Cc1cc(C)cc(-n2nc(-c3ccco3)nc2CCN)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is INMXXELLAMQIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-11-8-12(2)10-13(9-11)20-15(5-6-17)18-16(19-20)14-4-3-7-21-14/h3-4,7-10H,5-6,17H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine?
2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 282.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 131922638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).