1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C14H16N4O — CID 54885120

IUPAC1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCc1c(C(C)NCc2ncn[nH]2)oc2ccccc12
InChIInChI=1S/C14H16N4O/c1-9-11-5-3-4-6-12(11)19-14(9)10(2)15-7-13-16-8-17-18-13/h3-6,8,10,15H,7H2,1-2H3,(H,16,17,18)
InChIKeyVTIYSUJZXNXYIR-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.71
Rot. Bonds4

About 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54885120) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54885120
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCc1c(C(C)NCc2ncn[nH]2)oc2ccccc12
InChIInChI=1S/C14H16N4O/c1-9-11-5-3-4-6-12(11)19-14(9)10(2)15-7-13-16-8-17-18-13/h3-6,8,10,15H,7H2,1-2H3,(H,16,17,18)
InChIKeyVTIYSUJZXNXYIR-UHFFFAOYSA-N
XLogP2.71
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54885120) is 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is Cc1c(C(C)NCc2ncn[nH]2)oc2ccccc12.
What is the InChIKey of 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is VTIYSUJZXNXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-9-11-5-3-4-6-12(11)19-14(9)10(2)15-7-13-16-8-17-18-13/h3-6,8,10,15H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 256.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54885120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).