5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine

C12H16FN5 — CID 112597491

IUPAC5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc(F)c(N)c2)n1CC
InChIInChI=1S/C12H16FN5/c1-3-15-12-17-16-11(18(12)4-2)8-5-6-9(13)10(14)7-8/h5-7H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyOSPOAHPLBIDVTO-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.12
Rot. Bonds4

About 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine

5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine (PubChem CID 112597491) has the molecular formula C12H16FN5 and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
PubChem CID112597491
Molecular FormulaC12H16FN5
Molecular Weight249.29 g/mol
Exact Mass249.14
IUPAC Name5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc(F)c(N)c2)n1CC
InChIInChI=1S/C12H16FN5/c1-3-15-12-17-16-11(18(12)4-2)8-5-6-9(13)10(14)7-8/h5-7H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyOSPOAHPLBIDVTO-UHFFFAOYSA-N
XLogP2.12
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136872417
N,4-diethyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-amine
CID 112596797
5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol
CID 112596621
5-(2,6-difluoro-3-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596641
5-[2-(aminomethyl)-4-pyridinyl]-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597554
2-chloro-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136926768
5-(3-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597550
4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 114039678
5-(2-amino-3,5-dichlorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597405
5-(2-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597483
5-(2-amino-4-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597577
5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine
CID 115945516

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine (CID 112597491) is 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine is CCNc1nnc(-c2ccc(F)c(N)c2)n1CC.
What is the InChIKey of 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The InChIKey is OSPOAHPLBIDVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5/c1-3-15-12-17-16-11(18(12)4-2)8-5-6-9(13)10(14)7-8/h5-7H,3-4,14H2,1-2H3,(H,15,17).
What are the key properties of 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine has a molecular weight of 249.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112597491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).