3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C21H19FN6O2S — CID 41105157

IUPAC3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H19FN6O2S/c22-15-9-7-14(8-10-15)19-24-25-21(27(19)12-16-4-3-11-30-16)31-13-28-20(29)17-5-1-2-6-18(17)23-26-28/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1
InChIKeyLKZASKIFPCXZFX-MRXNPFEDSA-N
MW438.49 g/mol
LogP3.12
Rot. Bonds6

About 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 41105157) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID41105157
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H19FN6O2S/c22-15-9-7-14(8-10-15)19-24-25-21(27(19)12-16-4-3-11-30-16)31-13-28-20(29)17-5-1-2-6-18(17)23-26-28/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1
InChIKeyLKZASKIFPCXZFX-MRXNPFEDSA-N
XLogP3.12
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2078649
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42975549
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
N-(1H-benzimidazol-2-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081307
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
CID 41129702
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41083523

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 41105157) is 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is LKZASKIFPCXZFX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c22-15-9-7-14(8-10-15)19-24-25-21(27(19)12-16-4-3-11-30-16)31-13-28-20(29)17-5-1-2-6-18(17)23-26-28/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1.
What are the key properties of 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 438.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 41105157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).