[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C23H22ClN5O2S — CID 133081417

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 133081417) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 133081417
• Molecular Formula: C23H22ClN5O2S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.12
• IUPAC Name: [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
• SMILES: COc1ccccc1C(=O)n1nc(-c2ccc(N(C)C)cc2)nc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C23H22ClN5O2S/c1-28(2)16-10-8-15(9-11-16)21-26-23(25-14-17-12-13-20(24)32-17)29(27-21)22(30)18-6-4-5-7-19(18)31-3/h4-13H,14H2,1-3H3,(H,25,26,27)
• InChIKey: LQOTVZQAEBLFTC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?

The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 133081417) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?

The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccc(N(C)C)cc2)nc1NCc1ccc(Cl)s1.

What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?

The InChIKey is LQOTVZQAEBLFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-28(2)16-10-8-15(9-11-16)21-26-23(25-14-17-12-13-20(24)32-17)29(27-21)22(30)18-6-4-5-7-19(18)31-3/h4-13H,14H2,1-3H3,(H,25,26,27).

What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?

[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 467.98 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 133081417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).