2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine

C13H20N4O — CID 55072838

IUPAC2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine
SMILESCc1cc(Cn2cncn2)oc1CNC(C)(C)C
InChIInChI=1S/C13H20N4O/c1-10-5-11(7-17-9-14-8-16-17)18-12(10)6-15-13(2,3)4/h5,8-9,15H,6-7H2,1-4H3
InChIKeyGCDUKGZYCONBRN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.12
Rot. Bonds4

About 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine

2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine (PubChem CID 55072838) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine
PubChem CID55072838
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine
SMILESCc1cc(Cn2cncn2)oc1CNC(C)(C)C
InChIInChI=1S/C13H20N4O/c1-10-5-11(7-17-9-14-8-16-17)18-12(10)6-15-13(2,3)4/h5,8-9,15H,6-7H2,1-4H3
InChIKeyGCDUKGZYCONBRN-UHFFFAOYSA-N
XLogP2.12
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine (CID 55072838) is 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine is Cc1cc(Cn2cncn2)oc1CNC(C)(C)C.
What is the InChIKey of 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine?
The InChIKey is GCDUKGZYCONBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-5-11(7-17-9-14-8-16-17)18-12(10)6-15-13(2,3)4/h5,8-9,15H,6-7H2,1-4H3.
What are the key properties of 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine?
2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine has a molecular weight of 248.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 55072838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).