3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline

C12H15FN4O — CID 62534905

IUPAC3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCOCC(C)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H15FN4O/c1-9(6-18-2)16-10-3-4-12(11(13)5-10)17-8-14-7-15-17/h3-5,7-9,16H,6H2,1-2H3
InChIKeyCOQLZCMTKMVCSY-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.85
Rot. Bonds5

About 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 62534905) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID62534905
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCOCC(C)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H15FN4O/c1-9(6-18-2)16-10-3-4-12(11(13)5-10)17-8-14-7-15-17/h3-5,7-9,16H,6H2,1-2H3
InChIKeyCOQLZCMTKMVCSY-UHFFFAOYSA-N
XLogP1.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline (CID 62534905) is 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline is COCC(C)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is COQLZCMTKMVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-9(6-18-2)16-10-3-4-12(11(13)5-10)17-8-14-7-15-17/h3-5,7-9,16H,6H2,1-2H3.
What are the key properties of 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 250.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 62534905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).