4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

C25H23F2N5O — CID 142029456

IUPAC4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn(C3CCCCC3)c3ccc(F)cc23)c2cc(F)ccc21
InChIInChI=1S/C25H23F2N5O/c1-30-13-20(18-11-15(26)7-9-21(18)30)24-28-29-25(33)32(24)23-14-31(17-5-3-2-4-6-17)22-10-8-16(27)12-19(22)23/h7-14,17H,2-6H2,1H3,(H,29,33)
InChIKeyATRNCVNEVZDGCO-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.46
Rot. Bonds3

About 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one

4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 142029456) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID142029456
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
SMILESCn1cc(-c2n[nH]c(=O)n2-c2cn(C3CCCCC3)c3ccc(F)cc23)c2cc(F)ccc21
InChIInChI=1S/C25H23F2N5O/c1-30-13-20(18-11-15(26)7-9-21(18)30)24-28-29-25(33)32(24)23-14-31(17-5-3-2-4-6-17)22-10-8-16(27)12-19(22)23/h7-14,17H,2-6H2,1H3,(H,29,33)
InChIKeyATRNCVNEVZDGCO-UHFFFAOYSA-N
XLogP5.46
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propyl-trimethylazanium bromide
CID 18385252
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-(5-ethyl-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385240
5-[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]pentanimidamide;2,2,2-trifluoroacetic acid
CID 18385176
3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N,N-dimethylbenzenecarboximidamide
CID 18337794
3-(5-fluoro-1-methylindol-3-yl)-4-[5-fluoro-1-[[3-(morpholine-4-carboximidoyl)phenyl]methyl]indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385049
3-[[5-fluoro-3-[3-(5-fluoro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]methyl]-N'-propan-2-ylbenzenecarboximidamide
CID 18385079
4-[1-(3-aminopropyl)-5-fluoroindol-3-yl]-3-[1-(2-fluoroethyl)indol-3-yl]-1H-1,2,4-triazol-5-one
CID 18385087
4-[1-(3-aminopropyl)-6-phenylmethoxyindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385116
3-tert-butyl-1-cyclopentyl-5-fluoroindole
CID 137421345
4-[2-(azidomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one
CID 18385286
4-[1-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]-5-fluoroindol-3-yl]-5-(5-fluoro-1-methylindol-3-yl)-2-(hydroxymethyl)-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 70156617
4-[5-chloro-3-[3-(5-chloro-1-methylindol-3-yl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]butanamide
CID 18385026

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one (CID 142029456) is 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is Cn1cc(-c2n[nH]c(=O)n2-c2cn(C3CCCCC3)c3ccc(F)cc23)c2cc(F)ccc21.
What is the InChIKey of 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is ATRNCVNEVZDGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-30-13-20(18-11-15(26)7-9-21(18)30)24-28-29-25(33)32(24)23-14-31(17-5-3-2-4-6-17)22-10-8-16(27)12-19(22)23/h7-14,17H,2-6H2,1H3,(H,29,33).
What are the key properties of 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one?
4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 447.49 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-5-fluoroindol-3-yl)-3-(5-fluoro-1-methylindol-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142029456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).