N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine

C16H16N4O — CID 106888124

IUPACN-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine
SMILESc1ccc(-n2nncc2-c2ccoc2CNC2CC2)cc1
InChIInChI=1S/C16H16N4O/c1-2-4-13(5-3-1)20-15(10-18-19-20)14-8-9-21-16(14)11-17-12-6-7-12/h1-5,8-10,12,17H,6-7,11H2
InChIKeyZBPPYELXMHXACT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.78
Rot. Bonds5

About N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine

N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine (PubChem CID 106888124) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine
PubChem CID106888124
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine
SMILESc1ccc(-n2nncc2-c2ccoc2CNC2CC2)cc1
InChIInChI=1S/C16H16N4O/c1-2-4-13(5-3-1)20-15(10-18-19-20)14-8-9-21-16(14)11-17-12-6-7-12/h1-5,8-10,12,17H,6-7,11H2
InChIKeyZBPPYELXMHXACT-UHFFFAOYSA-N
XLogP2.78
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine (CID 106888124) is N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine is c1ccc(-n2nncc2-c2ccoc2CNC2CC2)cc1.
What is the InChIKey of N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine?
The InChIKey is ZBPPYELXMHXACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-4-13(5-3-1)20-15(10-18-19-20)14-8-9-21-16(14)11-17-12-6-7-12/h1-5,8-10,12,17H,6-7,11H2.
What are the key properties of N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine?
N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine has a molecular weight of 280.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-phenyltriazol-4-yl)furan-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 106888124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).