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

C14H20FN5O — CID 80684848

IUPAC4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NCCc2ncn(C)n2)c(N)cc1F
InChIInChI=1S/C14H20FN5O/c1-3-6-21-13-8-12(11(16)7-10(13)15)17-5-4-14-18-9-20(2)19-14/h7-9,17H,3-6,16H2,1-2H3
InChIKeyUVJBCBAHTFKJTK-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.98
Rot. Bonds7

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

4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine (PubChem CID 80684848) has the molecular formula C14H20FN5O and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
PubChem CID80684848
Molecular FormulaC14H20FN5O
Molecular Weight293.35 g/mol
Exact Mass293.17
IUPAC Name4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NCCc2ncn(C)n2)c(N)cc1F
InChIInChI=1S/C14H20FN5O/c1-3-6-21-13-8-12(11(16)7-10(13)15)17-5-4-14-18-9-20(2)19-14/h7-9,17H,3-6,16H2,1-2H3
InChIKeyUVJBCBAHTFKJTK-UHFFFAOYSA-N
XLogP1.98
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826
4-ethoxy-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592710
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
3-(2-amino-4-fluoro-5-propoxyanilino)-N-methylpropanamide
CID 63591924
4-fluoro-1-N-(4-methylpiperazin-1-yl)-5-propoxybenzene-1,2-diamine
CID 83005171
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
CID 80681480
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
1-N-[1-(diethylamino)propan-2-yl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592624
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine (CID 80684848) is 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine is CCCOc1cc(NCCc2ncn(C)n2)c(N)cc1F.
What is the InChIKey of 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine?
The InChIKey is UVJBCBAHTFKJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O/c1-3-6-21-13-8-12(11(16)7-10(13)15)17-5-4-14-18-9-20(2)19-14/h7-9,17H,3-6,16H2,1-2H3.
What are the key properties of 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine?
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine has a molecular weight of 293.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 80684848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).