[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

C13H17FN4O — CID 112592799

IUPAC[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1cc(F)ccc1C
InChIInChI=1S/C13H17FN4O/c1-9-3-4-10(14)7-11(9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyOGFRVQPXYFRQHA-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.50
Rot. Bonds5

About [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592799) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112592799
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1cc(F)ccc1C
InChIInChI=1S/C13H17FN4O/c1-9-3-4-10(14)7-11(9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyOGFRVQPXYFRQHA-UHFFFAOYSA-N
XLogP1.50
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (CID 112592799) is [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1cc(F)ccc1C.
What is the InChIKey of [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OGFRVQPXYFRQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-9-3-4-10(14)7-11(9)13-17-16-12(8-15)18(13)5-6-19-2/h3-4,7H,5-6,8,15H2,1-2H3.
What are the key properties of [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
[5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 264.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-fluoro-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).