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

C14H19FN4 — CID 82485622

IUPAC2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCC(C)c1nc(CCc2ccc(F)c(N)c2)nn1C
InChIInChI=1S/C14H19FN4/c1-9(2)14-17-13(18-19(14)3)7-5-10-4-6-11(15)12(16)8-10/h4,6,8-9H,5,7,16H2,1-3H3
InChIKeyKODPBPVAGOVVJZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.44
Rot. Bonds4

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

2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline (PubChem CID 82485622) has the molecular formula C14H19FN4 and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline
PubChem CID82485622
Molecular FormulaC14H19FN4
Molecular Weight262.33 g/mol
Exact Mass262.16
IUPAC Name2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline
SMILESCC(C)c1nc(CCc2ccc(F)c(N)c2)nn1C
InChIInChI=1S/C14H19FN4/c1-9(2)14-17-13(18-19(14)3)7-5-10-4-6-11(15)12(16)8-10/h4,6,8-9H,5,7,16H2,1-3H3
InChIKeyKODPBPVAGOVVJZ-UHFFFAOYSA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)ethyl]-2-fluoroaniline
CID 82479383
2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 82480263
2-fluoro-5-[2-(4-methylphenyl)ethyl]aniline
CID 58021964
2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline
CID 82479548
2-fluoro-5-[3-(propan-2-ylamino)propyl]aniline
CID 84677881
5-ethyl-2-fluoroaniline
CID 10630567
5-[(3,4-difluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605112
2-chloro-5-[2-(4-propan-2-ylpyrimidin-2-yl)ethyl]aniline
CID 98019806
3-(methoxymethyl)-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 170376047
4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62720704
2-methyl-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 82474574
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline?
The IUPAC name of 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline (CID 82485622) is 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline is CC(C)c1nc(CCc2ccc(F)c(N)c2)nn1C.
What is the InChIKey of 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline?
The InChIKey is KODPBPVAGOVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4/c1-9(2)14-17-13(18-19(14)3)7-5-10-4-6-11(15)12(16)8-10/h4,6,8-9H,5,7,16H2,1-3H3.
What are the key properties of 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline?
2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline has a molecular weight of 262.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline is sourced from PubChem (CID 82485622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).