[2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C19H16F3N5O5S — CID 118163393

IUPAC[2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cn1cnnc1)O2
InChIInChI=1S/C19H16F3N5O5S/c20-19(21,22)12-2-1-3-15(6-12)33(30,31)27-9-14(8-26-10-23-24-11-26)32-17-5-4-13(7-16(17)27)25-18(28)29/h1-7,10-11,14,25H,8-9H2,(H,28,29)
InChIKeyZHKVHPRGEWOSAI-UHFFFAOYSA-N
MW483.43 g/mol
LogP3.04
Rot. Bonds5

About [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163393) has the molecular formula C19H16F3N5O5S and a molecular weight of 483.43 g/mol. Its IUPAC name is [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118163393
Molecular FormulaC19H16F3N5O5S
Molecular Weight483.43 g/mol
Exact Mass483.08
IUPAC Name[2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cn1cnnc1)O2
InChIInChI=1S/C19H16F3N5O5S/c20-19(21,22)12-2-1-3-15(6-12)33(30,31)27-9-14(8-26-10-23-24-11-26)32-17-5-4-13(7-16(17)27)25-18(28)29/h1-7,10-11,14,25H,8-9H2,(H,28,29)
InChIKeyZHKVHPRGEWOSAI-UHFFFAOYSA-N
XLogP3.04
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163393) is [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cn1cnnc1)O2.
What is the InChIKey of [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is ZHKVHPRGEWOSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O5S/c20-19(21,22)12-2-1-3-15(6-12)33(30,31)27-9-14(8-26-10-23-24-11-26)32-17-5-4-13(7-16(17)27)25-18(28)29/h1-7,10-11,14,25H,8-9H2,(H,28,29).
What are the key properties of [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 483.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2,4-triazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).