7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C22H22N4OS — CID 51463304

IUPAC7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)Cc1ccc([C@H](C)c2nn3c(=O)c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C22H22N4OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-25-26-21(27)19(23-24-22(26)28-20)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3/t15-/m0/s1
InChIKeyLDWJOILEKMWBKV-HNNXBMFYSA-N
MW390.51 g/mol
LogP4.56
Rot. Bonds5

About 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 51463304) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID51463304
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)Cc1ccc([C@H](C)c2nn3c(=O)c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C22H22N4OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-25-26-21(27)19(23-24-22(26)28-20)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3/t15-/m0/s1
InChIKeyLDWJOILEKMWBKV-HNNXBMFYSA-N
XLogP4.56
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41130163
3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10763325
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 156597738
N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40900999
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41111237
7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840667
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42571226
(5Z)-5-benzylidene-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10715381
3-phenyl-7-pyridin-4-yl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 6472760
7-[(4-methylphenoxy)methyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840669
6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850654

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 51463304) is 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)Cc1ccc([C@H](C)c2nn3c(=O)c(-c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is LDWJOILEKMWBKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-25-26-21(27)19(23-24-22(26)28-20)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3/t15-/m0/s1.
What are the key properties of 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 390.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 51463304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).