(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C16H16ClN5O3S — CID 30970931

About (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 30970931) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• PubChem CID: 30970931
• Molecular Formula: C16H16ClN5O3S
• Molecular Weight: 393.86 g/mol
• Exact Mass: 393.07
• IUPAC Name: (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• SMILES: Cc1cc(NC(=O)[C@@H](C)Sc2n[nH]c(COc3ccc(Cl)cc3)n2)no1
• InChI: InChI=1S/C16H16ClN5O3S/c1-9-7-13(22-25-9)18-15(23)10(2)26-16-19-14(20-21-16)8-24-12-5-3-11(17)4-6-12/h3-7,10H,8H2,1-2H3,(H,18,22,23)(H,19,20,21)/t10-/m1/s1
• InChIKey: ODZBLUSSHPBYBZ-SNVBAGLBSA-N
• XLogP: 3.45
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.86
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

The IUPAC name of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 30970931) is (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

What is the SMILES notation for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

The canonical SMILES for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@@H](C)Sc2n[nH]c(COc3ccc(Cl)cc3)n2)no1.

What is the InChIKey of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

The InChIKey is ODZBLUSSHPBYBZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-9-7-13(22-25-9)18-15(23)10(2)26-16-19-14(20-21-16)8-24-12-5-3-11(17)4-6-12/h3-7,10H,8H2,1-2H3,(H,18,22,23)(H,19,20,21)/t10-/m1/s1.

What are the key properties of (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 393.86 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 30970931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).