1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine

C17H20N4O — CID 72929113

IUPAC1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine
SMILESCC(c1cccc(-c2cn(Cc3ccoc3)nn2)c1)N(C)C
InChIInChI=1S/C17H20N4O/c1-13(20(2)3)15-5-4-6-16(9-15)17-11-21(19-18-17)10-14-7-8-22-12-14/h4-9,11-13H,10H2,1-3H3
InChIKeyZIOXIVPWKQLDTC-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.21
Rot. Bonds5

About 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine

1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine (PubChem CID 72929113) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine
PubChem CID72929113
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine
SMILESCC(c1cccc(-c2cn(Cc3ccoc3)nn2)c1)N(C)C
InChIInChI=1S/C17H20N4O/c1-13(20(2)3)15-5-4-6-16(9-15)17-11-21(19-18-17)10-14-7-8-22-12-14/h4-9,11-13H,10H2,1-3H3
InChIKeyZIOXIVPWKQLDTC-UHFFFAOYSA-N
XLogP3.21
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine?
The IUPAC name of 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine (CID 72929113) is 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine is CC(c1cccc(-c2cn(Cc3ccoc3)nn2)c1)N(C)C.
What is the InChIKey of 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine?
The InChIKey is ZIOXIVPWKQLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13(20(2)3)15-5-4-6-16(9-15)17-11-21(19-18-17)10-14-7-8-22-12-14/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine?
1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine has a molecular weight of 296.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(furan-3-ylmethyl)triazol-4-yl]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 72929113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).