2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C15H17F3N4OS — CID 19025394

IUPAC2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCC(C)N1CCOc2cc(-n3c(C(F)(F)F)nn(C)c3=S)ccc21
InChIInChI=1S/C15H17F3N4OS/c1-9(2)21-6-7-23-12-8-10(4-5-11(12)21)22-13(15(16,17)18)19-20(3)14(22)24/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCJXGAGCABYHNNO-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.57
Rot. Bonds2

About 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione

2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 19025394) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID19025394
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCC(C)N1CCOc2cc(-n3c(C(F)(F)F)nn(C)c3=S)ccc21
InChIInChI=1S/C15H17F3N4OS/c1-9(2)21-6-7-23-12-8-10(4-5-11(12)21)22-13(15(16,17)18)19-20(3)14(22)24/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCJXGAGCABYHNNO-UHFFFAOYSA-N
XLogP3.57
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 19025394) is 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is CC(C)N1CCOc2cc(-n3c(C(F)(F)F)nn(C)c3=S)ccc21.
What is the InChIKey of 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is CJXGAGCABYHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-9(2)21-6-7-23-12-8-10(4-5-11(12)21)22-13(15(16,17)18)19-20(3)14(22)24/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 358.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 19025394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).