N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine

C12H12Cl2FN5O — CID 86295424

IUPACN-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine
SMILESFc1c(Cl)cc(Nc2nc(N3CCOCC3)n[nH]2)cc1Cl
InChIInChI=1S/C12H12Cl2FN5O/c13-8-5-7(6-9(14)10(8)15)16-11-17-12(19-18-11)20-1-3-21-4-2-20/h5-6H,1-4H2,(H2,16,17,18,19)
InChIKeyHXSNSRYUIFZFDJ-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.83
Rot. Bonds3

About N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine

N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine (PubChem CID 86295424) has the molecular formula C12H12Cl2FN5O and a molecular weight of 332.17 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine
PubChem CID86295424
Molecular FormulaC12H12Cl2FN5O
Molecular Weight332.17 g/mol
Exact Mass331.04
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine
SMILESFc1c(Cl)cc(Nc2nc(N3CCOCC3)n[nH]2)cc1Cl
InChIInChI=1S/C12H12Cl2FN5O/c13-8-5-7(6-9(14)10(8)15)16-11-17-12(19-18-11)20-1-3-21-4-2-20/h5-6H,1-4H2,(H2,16,17,18,19)
InChIKeyHXSNSRYUIFZFDJ-UHFFFAOYSA-N
XLogP2.83
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

3-[4-(3-chlorophenyl)piperazino]-1H-1,2,4-triazol-5-amine
CID 1474429
5-N-(3,5-dichlorophenyl)-3-N-piperidin-4-yl-1H-1,2,4-triazole-3,5-diamine
CID 78318173
1-{4-[5-(3,5-Dichloro-phenylamino)-2H-[1,2,4]triazol-3-ylamino]-piperidin-1-yl}-ethanone
CID 78318174
(3,5-Dichloro-4-fluoro-phenyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 86295421
N-(3,5-dichlorophenyl)-5-fluoro-1H-1,2,4-triazol-3-amine
CID 86298049
N3-(3,5-dichlorophenyl)-N5-(piperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine 2,2,2-trifluoroacetate
CID 90391158
5-N-(3-chloro-5-fluorophenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 129132054
2-(4-Chloro-3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-amine
CID 80490325
N-(3,5-dichloro-4-fluorophenyl)-4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-amine
CID 107581051
2-(2-Chloro-6-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-amine
CID 116390370
N-(3-chlorophenyl)-4-hydrazinyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 791244
4-chloro-N-(3,5-dichlorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 20994519

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine (CID 86295424) is N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine is Fc1c(Cl)cc(Nc2nc(N3CCOCC3)n[nH]2)cc1Cl.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine?
The InChIKey is HXSNSRYUIFZFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN5O/c13-8-5-7(6-9(14)10(8)15)16-11-17-12(19-18-11)20-1-3-21-4-2-20/h5-6H,1-4H2,(H2,16,17,18,19).
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine?
N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine has a molecular weight of 332.17 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-3-morpholin-4-yl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 86295424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).