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8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C23H17FN6 — CID 117078407

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCc1ncn(-c2ccc(Nc3ncc4cccc(-c5cccc(F)c5)c4n3)cc2)n1
InChIInChI=1S/C23H17FN6/c1-15-26-14-30(29-15)20-10-8-19(9-11-20)27-23-25-13-17-5-3-7-21(22(17)28-23)16-4-2-6-18(24)12-16/h2-14H,1H3,(H,25,27,28)
InChIKeyIUMZUSGEVINNOE-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.07
Rot. Bonds4

About 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 117078407) has the molecular formula C23H17FN6 and a molecular weight of 396.43 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID117078407
Molecular FormulaC23H17FN6
Molecular Weight396.43 g/mol
Exact Mass396.15
IUPAC Name8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCc1ncn(-c2ccc(Nc3ncc4cccc(-c5cccc(F)c5)c4n3)cc2)n1
InChIInChI=1S/C23H17FN6/c1-15-26-14-30(29-15)20-10-8-19(9-11-20)27-23-25-13-17-5-3-7-21(22(17)28-23)16-4-2-6-18(24)12-16/h2-14H,1H3,(H,25,27,28)
InChIKeyIUMZUSGEVINNOE-UHFFFAOYSA-N
XLogP5.07
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 117078407) is 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is Cc1ncn(-c2ccc(Nc3ncc4cccc(-c5cccc(F)c5)c4n3)cc2)n1.
What is the InChIKey of 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is IUMZUSGEVINNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6/c1-15-26-14-30(29-15)20-10-8-19(9-11-20)27-23-25-13-17-5-3-7-21(22(17)28-23)16-4-2-6-18(24)12-16/h2-14H,1H3,(H,25,27,28).
What are the key properties of 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 396.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 117078407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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