4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine

C13H18FN5O — CID 63592710

IUPAC4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCCOc1cc(NCCc2nncn2C)c(N)cc1F
InChIInChI=1S/C13H18FN5O/c1-3-20-12-7-11(10(15)6-9(12)14)16-5-4-13-18-17-8-19(13)2/h6-8,16H,3-5,15H2,1-2H3
InChIKeyHUTWOGVTCFLABE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.59
Rot. Bonds6

About 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 63592710) has the molecular formula C13H18FN5O and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID63592710
Molecular FormulaC13H18FN5O
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC Name4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCCOc1cc(NCCc2nncn2C)c(N)cc1F
InChIInChI=1S/C13H18FN5O/c1-3-20-12-7-11(10(15)6-9(12)14)16-5-4-13-18-17-8-19(13)2/h6-8,16H,3-5,15H2,1-2H3
InChIKeyHUTWOGVTCFLABE-UHFFFAOYSA-N
XLogP1.59
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592126
4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
CID 80684848
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 55218205
2-N-[2-(cyclopenten-1-yl)ethyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 106166218
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
4-ethoxy-5-fluoro-2-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63593924
4-ethoxy-5-fluoro-2-N-(3-methylsulfanylbutyl)benzene-1,2-diamine
CID 113493863
4-ethoxy-5-fluoro-2-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426443

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (CID 63592710) is 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is CCOc1cc(NCCc2nncn2C)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is HUTWOGVTCFLABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O/c1-3-20-12-7-11(10(15)6-9(12)14)16-5-4-13-18-17-8-19(13)2/h6-8,16H,3-5,15H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 279.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 63592710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).