3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C13H12ClF3N6OS — CID 1476215

About 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 1476215) has the molecular formula C13H12ClF3N6OS and a molecular weight of 392.79 g/mol. Its IUPAC name is 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 1476215
• Molecular Formula: C13H12ClF3N6OS
• Molecular Weight: 392.79 g/mol
• Exact Mass: 392.04
• IUPAC Name: 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
• SMILES: Cn1c(C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)n[nH]c1=S
• InChI: InChI=1S/C13H12ClF3N6OS/c1-23-11(20-21-12(23)25)9-3-7(24-22-9)5-19-10-8(14)2-6(4-18-10)13(15,16)17/h2,4,7H,3,5H2,1H3,(H,18,19)(H,21,25)/t7-/m1/s1
• InChIKey: CXLDVJNTHSDTMQ-SSDOTTSWSA-N
• XLogP: 3.15
• TPSA: 80.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.79
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 1476215) is 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)n[nH]c1=S.

What is the InChIKey of 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?

The InChIKey is CXLDVJNTHSDTMQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12ClF3N6OS/c1-23-11(20-21-12(23)25)9-3-7(24-22-9)5-19-10-8(14)2-6(4-18-10)13(15,16)17/h2,4,7H,3,5H2,1H3,(H,18,19)(H,21,25)/t7-/m1/s1.

What are the key properties of 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?

3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 392.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1476215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).