N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

C22H21N5O2S — CID 139349750

About N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139349750) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
• PubChem CID: 139349750
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
• SMILES: COc1ccc(C(C)Sc2nncn2C)cc1NC(=O)c1ccc2ccccc2n1
• InChI: InChI=1S/C22H21N5O2S/c1-14(30-22-26-23-13-27(22)2)16-9-11-20(29-3)19(12-16)25-21(28)18-10-8-15-6-4-5-7-17(15)24-18/h4-14H,1-3H3,(H,25,28)
• InChIKey: FNSBJHWCYCCWGT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The IUPAC name of N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (CID 139349750) is N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The canonical SMILES for N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is COc1ccc(C(C)Sc2nncn2C)cc1NC(=O)c1ccc2ccccc2n1.

What is the InChIKey of N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The InChIKey is FNSBJHWCYCCWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(30-22-26-23-13-27(22)2)16-9-11-20(29-3)19(12-16)25-21(28)18-10-8-15-6-4-5-7-17(15)24-18/h4-14H,1-3H3,(H,25,28).

What are the key properties of N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139349750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).