[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine

C16H18N4O3 — CID 135340196

IUPAC[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc(OC)c1-n1c(CN)nnc1-c1ccc(C)o1
InChIInChI=1S/C16H18N4O3/c1-10-7-8-13(23-10)16-19-18-14(9-17)20(16)15-11(21-2)5-4-6-12(15)22-3/h4-8H,9,17H2,1-3H3
InChIKeyHYDHCOJJXTWQPZ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.31
Rot. Bonds5

About [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine

[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 135340196) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine
PubChem CID135340196
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc(OC)c1-n1c(CN)nnc1-c1ccc(C)o1
InChIInChI=1S/C16H18N4O3/c1-10-7-8-13(23-10)16-19-18-14(9-17)20(16)15-11(21-2)5-4-6-12(15)22-3/h4-8H,9,17H2,1-3H3
InChIKeyHYDHCOJJXTWQPZ-UHFFFAOYSA-N
XLogP2.31
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine (CID 135340196) is [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine is COc1cccc(OC)c1-n1c(CN)nnc1-c1ccc(C)o1.
What is the InChIKey of [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HYDHCOJJXTWQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-7-8-13(23-10)16-19-18-14(9-17)20(16)15-11(21-2)5-4-6-12(15)22-3/h4-8H,9,17H2,1-3H3.
What are the key properties of [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine?
[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 314.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 135340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).