1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine

C18H20ClFN6 — CID 58976755

IUPAC1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H20ClFN6/c1-3-25(4-2)13-7-5-12(6-8-13)22-18-23-17(21)26(24-18)14-9-10-16(20)15(19)11-14/h5-11H,3-4H2,1-2H3,(H3,21,22,23,24)
InChIKeyUCEKPABTHRPGDI-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.23
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine

1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976755) has the molecular formula C18H20ClFN6 and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976755
Molecular FormulaC18H20ClFN6
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H20ClFN6/c1-3-25(4-2)13-7-5-12(6-8-13)22-18-23-17(21)26(24-18)14-9-10-16(20)15(19)11-14/h5-11H,3-4H2,1-2H3,(H3,21,22,23,24)
InChIKeyUCEKPABTHRPGDI-UHFFFAOYSA-N
XLogP4.23
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine (CID 58976755) is 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is UCEKPABTHRPGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6/c1-3-25(4-2)13-7-5-12(6-8-13)22-18-23-17(21)26(24-18)14-9-10-16(20)15(19)11-14/h5-11H,3-4H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 374.85 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).