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

C16H12Cl2FN5O2 — CID 164549197

IUPAC3-[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
SMILESCC(C)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cc(=O)o[nH]2)n[nH]1
InChIInChI=1S/C16H12Cl2FN5O2/c1-16(2,19)15-21-14(22-23-15)13-10(8-5-9(25)26-24-8)6-3-4-7(17)11(18)12(6)20-13/h3-5,20,24H,1-2H3,(H,21,22,23)
InChIKeyDVTPOJPMGCLBGW-UHFFFAOYSA-N
MW396.21 g/mol
LogP4.41
Rot. Bonds3

About 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

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 (PubChem CID 164549197) has the molecular formula C16H12Cl2FN5O2 and a molecular weight of 396.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID164549197
Molecular FormulaC16H12Cl2FN5O2
Molecular Weight396.21 g/mol
Exact Mass395.04
IUPAC Name3-[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
SMILESCC(C)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cc(=O)o[nH]2)n[nH]1
InChIInChI=1S/C16H12Cl2FN5O2/c1-16(2,19)15-21-14(22-23-15)13-10(8-5-9(25)26-24-8)6-3-4-7(17)11(18)12(6)20-13/h3-5,20,24H,1-2H3,(H,21,22,23)
InChIKeyDVTPOJPMGCLBGW-UHFFFAOYSA-N
XLogP4.41
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

US12404261, Example 76
CID 164549180
US12404261, Example 77
CID 164549267
(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-(2-fluoropropan-2-yl)-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-(2-fluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one (CID 164549197) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(F)c1nc(-c2[nH]c3c(Cl)c(Cl)ccc3c2-c2cc(=O)o[nH]2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is DVTPOJPMGCLBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN5O2/c1-16(2,19)15-21-14(22-23-15)13-10(8-5-9(25)26-24-8)6-3-4-7(17)11(18)12(6)20-13/h3-5,20,24H,1-2H3,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 396.21 g/mol, XLogP of 4.41, 3 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-(2-fluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]-1H-indol-3-yl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 164549197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).