3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one

C14H6Cl2F3N5O2 — CID 164549267

IUPAC3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one
SMILESO=c1cc(-c2c(-c3n[nH]c(C(F)(F)F)n3)[nH]c3c(Cl)c(Cl)ccc23)[nH]o1
InChIInChI=1S/C14H6Cl2F3N5O2/c15-5-2-1-4-8(6-3-7(25)26-24-6)11(20-10(4)9(5)16)12-21-13(23-22-12)14(17,18)19/h1-3,20,24H,(H,21,22,23)
InChIKeyVVLKIFQLXRMCGB-UHFFFAOYSA-N
MW404.14 g/mol
LogP4.23
Rot. Bonds2

About 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one

3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one (PubChem CID 164549267) has the molecular formula C14H6Cl2F3N5O2 and a molecular weight of 404.14 g/mol. Its IUPAC name is 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one
PubChem CID164549267
Molecular FormulaC14H6Cl2F3N5O2
Molecular Weight404.14 g/mol
Exact Mass402.99
IUPAC Name3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one
SMILESO=c1cc(-c2c(-c3n[nH]c(C(F)(F)F)n3)[nH]c3c(Cl)c(Cl)ccc23)[nH]o1
InChIInChI=1S/C14H6Cl2F3N5O2/c15-5-2-1-4-8(6-3-7(25)26-24-6)11(20-10(4)9(5)16)12-21-13(23-22-12)14(17,18)19/h1-3,20,24H,(H,21,22,23)
InChIKeyVVLKIFQLXRMCGB-UHFFFAOYSA-N
XLogP4.23
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.14
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

US12404261, Example 76
CID 164549180
3-[6,7-dichloro-2-[5-(2-fluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one
CID 164549197
(Z)-1-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-3-iminoprop-1-en-1-amine
CID 164549242

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one (CID 164549267) is 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one is O=c1cc(-c2c(-c3n[nH]c(C(F)(F)F)n3)[nH]c3c(Cl)c(Cl)ccc23)[nH]o1.
What is the InChIKey of 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one?
The InChIKey is VVLKIFQLXRMCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3N5O2/c15-5-2-1-4-8(6-3-7(25)26-24-6)11(20-10(4)9(5)16)12-21-13(23-22-12)14(17,18)19/h1-3,20,24H,(H,21,22,23).
What are the key properties of 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one?
3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one has a molecular weight of 404.14 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-dichloro-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 164549267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).