6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine

C26H26FN5S — CID 163815006

About 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine

6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine (PubChem CID 163815006) has the molecular formula C26H26FN5S and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine
• PubChem CID: 163815006
• Molecular Formula: C26H26FN5S
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.19
• IUPAC Name: 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine
• SMILES: C=C(Cn1nc(-c2ccc(F)c(C)c2)nc1-c1ccccc1)N1CCc2c(sc(N)c2C)C1
• InChI: InChI=1S/C26H26FN5S/c1-16-13-20(9-10-22(16)27)25-29-26(19-7-5-4-6-8-19)32(30-25)14-17(2)31-12-11-21-18(3)24(28)33-23(21)15-31/h4-10,13H,2,11-12,14-15,28H2,1,3H3
• InChIKey: NQOASRSHZFWBAD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 59.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine?

The IUPAC name of 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine (CID 163815006) is 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine.

What is the SMILES notation for 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine?

The canonical SMILES for 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine is C=C(Cn1nc(-c2ccc(F)c(C)c2)nc1-c1ccccc1)N1CCc2c(sc(N)c2C)C1.

What is the InChIKey of 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine?

The InChIKey is NQOASRSHZFWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5S/c1-16-13-20(9-10-22(16)27)25-29-26(19-7-5-4-6-8-19)32(30-25)14-17(2)31-12-11-21-18(3)24(28)33-23(21)15-31/h4-10,13H,2,11-12,14-15,28H2,1,3H3.

What are the key properties of 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine?

6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine has a molecular weight of 459.59 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]prop-1-en-2-yl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine is sourced from PubChem (CID 163815006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).