5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine

C11H12FN5 — CID 91736844

IUPAC5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine
SMILESC=CCNc1n[nH]c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H12FN5/c1-2-7-13-10-15-11(17-16-10)14-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H3,13,14,15,16,17)
InChIKeyDTEVQXZTKOQHKZ-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.29
Rot. Bonds5

About 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine

5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 91736844) has the molecular formula C11H12FN5 and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID91736844
Molecular FormulaC11H12FN5
Molecular Weight233.25 g/mol
Exact Mass233.11
IUPAC Name5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine
SMILESC=CCNc1n[nH]c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H12FN5/c1-2-7-13-10-15-11(17-16-10)14-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H3,13,14,15,16,17)
InChIKeyDTEVQXZTKOQHKZ-UHFFFAOYSA-N
XLogP2.29
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine (CID 91736844) is 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine is C=CCNc1n[nH]c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DTEVQXZTKOQHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5/c1-2-7-13-10-15-11(17-16-10)14-9-5-3-8(12)4-6-9/h2-6H,1,7H2,(H3,13,14,15,16,17).
What are the key properties of 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine?
5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 233.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-fluorophenyl)-3-N-prop-2-enyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 91736844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).