N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline

C20H21N5S — CID 40964761

IUPACN,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
SMILESCC[C@@H](c1ccccc1)c1nn2c(-c3ccc(N(C)C)cc3)nnc2s1
InChIInChI=1S/C20H21N5S/c1-4-17(14-8-6-5-7-9-14)19-23-25-18(21-22-20(25)26-19)15-10-12-16(13-11-15)24(2)3/h5-13,17H,4H2,1-3H3/t17-/m0/s1
InChIKeyVHMOSIQIXLGWPY-KRWDZBQOSA-N
MW363.49 g/mol
LogP4.46
Rot. Bonds5

About N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline

N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline (PubChem CID 40964761) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
PubChem CID40964761
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC NameN,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
SMILESCC[C@@H](c1ccccc1)c1nn2c(-c3ccc(N(C)C)cc3)nnc2s1
InChIInChI=1S/C20H21N5S/c1-4-17(14-8-6-5-7-9-14)19-23-25-18(21-22-20(25)26-19)15-10-12-16(13-11-15)24(2)3/h5-13,17H,4H2,1-3H3/t17-/m0/s1
InChIKeyVHMOSIQIXLGWPY-KRWDZBQOSA-N
XLogP4.46
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41133940
3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17190051
3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493842
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
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358
N,N-dimethyl-4-[6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 11840621
N-ethyl-2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-amine
CID 114353289
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689
4-[6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 4970267
4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 35074450
3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11609698

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline (CID 40964761) is N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline is CC[C@@H](c1ccccc1)c1nn2c(-c3ccc(N(C)C)cc3)nnc2s1.
What is the InChIKey of N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
The InChIKey is VHMOSIQIXLGWPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5S/c1-4-17(14-8-6-5-7-9-14)19-23-25-18(21-22-20(25)26-19)15-10-12-16(13-11-15)24(2)3/h5-13,17H,4H2,1-3H3/t17-/m0/s1.
What are the key properties of N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline has a molecular weight of 363.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline is sourced from PubChem (CID 40964761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).