4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline

C22H15FN6S — CID 133427112

IUPAC4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline
SMILESFc1ccc2ncnc(Sc3nnc(-c4ccncc4)n3Cc3ccccc3)c2c1
InChIInChI=1S/C22H15FN6S/c23-17-6-7-19-18(12-17)21(26-14-25-19)30-22-28-27-20(16-8-10-24-11-9-16)29(22)13-15-4-2-1-3-5-15/h1-12,14H,13H2
InChIKeySSSYUQOIJIBZPE-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.62
Rot. Bonds5

About 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline

4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline (PubChem CID 133427112) has the molecular formula C22H15FN6S and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline.

Molecular Properties

Compound Name4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline
PubChem CID133427112
Molecular FormulaC22H15FN6S
Molecular Weight414.47 g/mol
Exact Mass414.11
IUPAC Name4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline
SMILESFc1ccc2ncnc(Sc3nnc(-c4ccncc4)n3Cc3ccccc3)c2c1
InChIInChI=1S/C22H15FN6S/c23-17-6-7-19-18(12-17)21(26-14-25-19)30-22-28-27-20(16-8-10-24-11-9-16)29(22)13-15-4-2-1-3-5-15/h1-12,14H,13H2
InChIKeySSSYUQOIJIBZPE-UHFFFAOYSA-N
XLogP4.62
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline with MolForge

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Related Compounds

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylquinazoline
CID 133426978
4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
CID 133444102
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
6-methyl-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426911
6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 2816088
6-methyl-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426925
6-fluoro-4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
CID 133426842
4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
CID 35794664
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 18229403
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
6-fluoro-4-(2-fluorophenyl)sulfanylquinazoline
CID 133424999

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline?
The IUPAC name of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline (CID 133427112) is 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline.
What is the SMILES notation for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline?
The canonical SMILES for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline is Fc1ccc2ncnc(Sc3nnc(-c4ccncc4)n3Cc3ccccc3)c2c1.
What is the InChIKey of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline?
The InChIKey is SSSYUQOIJIBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6S/c23-17-6-7-19-18(12-17)21(26-14-25-19)30-22-28-27-20(16-8-10-24-11-9-16)29(22)13-15-4-2-1-3-5-15/h1-12,14H,13H2.
What are the key properties of 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline?
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline has a molecular weight of 414.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline is sourced from PubChem (CID 133427112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).