3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline

C14H17FN4O — CID 115929108

IUPAC3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)c(F)c1)C1CCOC1
InChIInChI=1S/C14H17FN4O/c1-10(11-4-5-20-7-11)18-12-2-3-14(13(15)6-12)19-9-16-8-17-19/h2-3,6,8-11,18H,4-5,7H2,1H3
InChIKeyHIWJWVUXCSUTOT-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.24
Rot. Bonds4

About 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 115929108) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID115929108
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1ccc(-n2cncn2)c(F)c1)C1CCOC1
InChIInChI=1S/C14H17FN4O/c1-10(11-4-5-20-7-11)18-12-2-3-14(13(15)6-12)19-9-16-8-17-19/h2-3,6,8-11,18H,4-5,7H2,1H3
InChIKeyHIWJWVUXCSUTOT-UHFFFAOYSA-N
XLogP2.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.24
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-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline (CID 115929108) is 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline is CC(Nc1ccc(-n2cncn2)c(F)c1)C1CCOC1.
What is the InChIKey of 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is HIWJWVUXCSUTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-10(11-4-5-20-7-11)18-12-2-3-14(13(15)6-12)19-9-16-8-17-19/h2-3,6,8-11,18H,4-5,7H2,1H3.
What are the key properties of 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 276.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(oxolan-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 115929108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).