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

C13H20N4O — CID 62447754

IUPAC2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
SMILESCc1oc(CNCC(C)C)cc1Cn1cncn1
InChIInChI=1S/C13H20N4O/c1-10(2)5-14-6-13-4-12(11(3)18-13)7-17-9-15-8-16-17/h4,8-10,14H,5-7H2,1-3H3
InChIKeyQYMKDAKEJPVXFU-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.97
Rot. Bonds6

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

2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 62447754) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
PubChem CID62447754
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
SMILESCc1oc(CNCC(C)C)cc1Cn1cncn1
InChIInChI=1S/C13H20N4O/c1-10(2)5-14-6-13-4-12(11(3)18-13)7-17-9-15-8-16-17/h4,8-10,14H,5-7H2,1-3H3
InChIKeyQYMKDAKEJPVXFU-UHFFFAOYSA-N
XLogP1.97
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine (CID 62447754) is 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine is Cc1oc(CNCC(C)C)cc1Cn1cncn1.
What is the InChIKey of 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is QYMKDAKEJPVXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10(2)5-14-6-13-4-12(11(3)18-13)7-17-9-15-8-16-17/h4,8-10,14H,5-7H2,1-3H3.
What are the key properties of 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 248.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62447754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).