6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

C23H17FN6O — CID 23726040

IUPAC6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F
InChIInChI=1S/C23H17FN6O/c1-31-22-9-3-16(11-20(22)24)15-2-8-21-19(10-15)23(27-13-26-21)29-17-4-6-18(7-5-17)30-14-25-12-28-30/h2-14H,1H3,(H,26,27,29)
InChIKeyMMLLWMJSFJPRAV-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.77
Rot. Bonds5

About 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23726040) has the molecular formula C23H17FN6O and a molecular weight of 412.43 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23726040
Molecular FormulaC23H17FN6O
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F
InChIInChI=1S/C23H17FN6O/c1-31-22-9-3-16(11-20(22)24)15-2-8-21-19(10-15)23(27-13-26-21)29-17-4-6-18(7-5-17)30-14-25-12-28-30/h2-14H,1H3,(H,26,27,29)
InChIKeyMMLLWMJSFJPRAV-UHFFFAOYSA-N
XLogP4.77
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23726040) is 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is COc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is MMLLWMJSFJPRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O/c1-31-22-9-3-16(11-20(22)24)15-2-8-21-19(10-15)23(27-13-26-21)29-17-4-6-18(7-5-17)30-14-25-12-28-30/h2-14H,1H3,(H,26,27,29).
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 412.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23726040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).