3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4OS — CID 41133940

IUPAC3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC[C@H](c1ccccc1)c1nn2c(-c3ccc(OC)cc3)nnc2s1
InChIInChI=1S/C19H18N4OS/c1-3-16(13-7-5-4-6-8-13)18-22-23-17(20-21-19(23)25-18)14-9-11-15(24-2)12-10-14/h4-12,16H,3H2,1-2H3/t16-/m1/s1
InChIKeyHDUBKIUNKHZSAT-MRXNPFEDSA-N
MW350.45 g/mol
LogP4.40
Rot. Bonds5

About 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 41133940) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID41133940
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC[C@H](c1ccccc1)c1nn2c(-c3ccc(OC)cc3)nnc2s1
InChIInChI=1S/C19H18N4OS/c1-3-16(13-7-5-4-6-8-13)18-22-23-17(20-21-19(23)25-18)14-9-11-15(24-2)12-10-14/h4-12,16H,3H2,1-2H3/t16-/m1/s1
InChIKeyHDUBKIUNKHZSAT-MRXNPFEDSA-N
XLogP4.40
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17190051
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
3-(furan-2-yl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493842
(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol
CID 10393462
2-[(1S)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione
CID 51421107
[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
CID 166340264
3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841813
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114353290
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 176898539
ethyl 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoate
CID 114352689

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 41133940) is 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC[C@H](c1ccccc1)c1nn2c(-c3ccc(OC)cc3)nnc2s1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HDUBKIUNKHZSAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-3-16(13-7-5-4-6-8-13)18-22-23-17(20-21-19(23)25-18)14-9-11-15(24-2)12-10-14/h4-12,16H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-[(1R)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 41133940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).