3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline

C13H17FN4 — CID 53264398

IUPAC3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCC(C)c1n[nH]c(CCNc2cccc(F)c2)n1
InChIInChI=1S/C13H17FN4/c1-9(2)13-16-12(17-18-13)6-7-15-11-5-3-4-10(14)8-11/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyPNLVVSWACNODFC-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.72
Rot. Bonds5

About 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline

3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 53264398) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID53264398
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCC(C)c1n[nH]c(CCNc2cccc(F)c2)n1
InChIInChI=1S/C13H17FN4/c1-9(2)13-16-12(17-18-13)6-7-15-11-5-3-4-10(14)8-11/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyPNLVVSWACNODFC-UHFFFAOYSA-N
XLogP2.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
6-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethylamino]pyridine-3-carbonitrile
CID 166307055
3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264387
N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
CID 97287085
3-fluoro-N-[2-(1-phenylethoxy)ethyl]aniline
CID 55088099
3-fluoro-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 62561355
N-(2,2-difluoroethyl)-3-fluoroaniline
CID 60922269
N-[(3-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
CID 43428292
3-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 39360354
3-fluoro-N-pent-3-ynylaniline
CID 104744056
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
CID 79217465
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264437

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 53264398) is 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline is CC(C)c1n[nH]c(CCNc2cccc(F)c2)n1.
What is the InChIKey of 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is PNLVVSWACNODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-9(2)13-16-12(17-18-13)6-7-15-11-5-3-4-10(14)8-11/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline?
3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 248.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 53264398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).