1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

C16H18N4O — CID 43224740

IUPAC1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2cnn(-c3ccccc3)n2)o1
InChIInChI=1S/C16H18N4O/c1-12-8-9-16(21-12)13(2)17-10-14-11-18-20(19-14)15-6-4-3-5-7-15/h3-9,11,13,17H,10H2,1-2H3
InChIKeyQFPBNIKSCCMQOS-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.02
Rot. Bonds5

About 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 43224740) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID43224740
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2cnn(-c3ccccc3)n2)o1
InChIInChI=1S/C16H18N4O/c1-12-8-9-16(21-12)13(2)17-10-14-11-18-20(19-14)15-6-4-3-5-7-15/h3-9,11,13,17H,10H2,1-2H3
InChIKeyQFPBNIKSCCMQOS-UHFFFAOYSA-N
XLogP3.02
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (CID 43224740) is 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is Cc1ccc(C(C)NCc2cnn(-c3ccccc3)n2)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is QFPBNIKSCCMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-8-9-16(21-12)13(2)17-10-14-11-18-20(19-14)15-6-4-3-5-7-15/h3-9,11,13,17H,10H2,1-2H3.
What are the key properties of 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 282.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).