1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine

C13H15Cl2FN4 — CID 107577515

IUPAC1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FN4/c1-3-10(17)13-11(4-2)20(19-18-13)7-5-8(14)12(16)9(15)6-7/h5-6,10H,3-4,17H2,1-2H3
InChIKeyRVUQHWLNTAGPNU-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.69
Rot. Bonds4

About 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine

1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine (PubChem CID 107577515) has the molecular formula C13H15Cl2FN4 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
PubChem CID107577515
Molecular FormulaC13H15Cl2FN4
Molecular Weight317.20 g/mol
Exact Mass316.07
IUPAC Name1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
SMILESCCc1c(C(N)CC)nnn1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H15Cl2FN4/c1-3-10(17)13-11(4-2)20(19-18-13)7-5-8(14)12(16)9(15)6-7/h5-6,10H,3-4,17H2,1-2H3
InChIKeyRVUQHWLNTAGPNU-UHFFFAOYSA-N
XLogP3.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431508
1-[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431480
1-[5-ethyl-1-(2,3,5-trifluorophenyl)triazol-4-yl]propan-1-amine
CID 107431682
1-(5-ethyl-1-phenyltriazol-4-yl)propan-1-amine
CID 107431554
1-[5-ethyl-1-(4-propan-2-ylphenyl)triazol-4-yl]propan-1-amine
CID 107431517
1-[1-(4-bromo-5-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431765
1-[1-(3-chloro-5-fluorophenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107431788
1-[1-(5-bromo-4-fluoro-2-methylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107593569
1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107577513
1-[1-(2-bromo-4,6-dimethylphenyl)-5-ethyltriazol-4-yl]propan-1-amine
CID 107431741
1-[5-ethyl-1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 107431443
1-(5-ethyl-1-naphthalen-1-yltriazol-4-yl)propan-1-amine
CID 107431509

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine (CID 107577515) is 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine is CCc1c(C(N)CC)nnn1-c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine?
The InChIKey is RVUQHWLNTAGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN4/c1-3-10(17)13-11(4-2)20(19-18-13)7-5-8(14)12(16)9(15)6-7/h5-6,10H,3-4,17H2,1-2H3.
What are the key properties of 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine?
1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine has a molecular weight of 317.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichloro-4-fluorophenyl)-5-ethyltriazol-4-yl]propan-1-amine is sourced from PubChem (CID 107577515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).