4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine

C21H17FN4 — CID 50994605

IUPAC4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H17FN4/c1-23-21-25-24-20(26(21)19-10-6-5-9-18(19)22)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,25)
InChIKeyJUGUMYREZIKXCO-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.78
Rot. Bonds4

About 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine

4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine (PubChem CID 50994605) has the molecular formula C21H17FN4 and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine
PubChem CID50994605
Molecular FormulaC21H17FN4
Molecular Weight344.39 g/mol
Exact Mass344.14
IUPAC Name4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine
SMILESCNc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
InChIInChI=1S/C21H17FN4/c1-23-21-25-24-20(26(21)19-10-6-5-9-18(19)22)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,25)
InChIKeyJUGUMYREZIKXCO-UHFFFAOYSA-N
XLogP4.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine (CID 50994605) is 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine is CNc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is JUGUMYREZIKXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4/c1-23-21-25-24-20(26(21)19-10-6-5-9-18(19)22)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,25).
What are the key properties of 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine?
4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 344.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-methyl-5-(4-phenylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 50994605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).