6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H21N5S — CID 41130163

IUPAC6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C20H21N5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-24-25-18(22-23-20(25)26-19)17-8-10-21-11-9-17/h4-11,13-14H,12H2,1-3H3/t14-/m0/s1
InChIKeyNFDPDHFJMNXNTQ-AWEZNQCLSA-N
MW363.49 g/mol
LogP4.60
Rot. Bonds5

About 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 41130163) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID41130163
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccncc4)nnc3s2)cc1
InChIInChI=1S/C20H21N5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-24-25-18(22-23-20(25)26-19)17-8-10-21-11-9-17/h4-11,13-14H,12H2,1-3H3/t14-/m0/s1
InChIKeyNFDPDHFJMNXNTQ-AWEZNQCLSA-N
XLogP4.60
TPSA55.97 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 ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10763325
1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 82044608
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
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41111237
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
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
2-[(1S)-2-phenyl-1-(3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
CID 45257526
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 156597738
4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82484120
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
N-ethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114356358

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 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) is 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccncc4)nnc3s2)cc1.
What is the InChIKey of 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NFDPDHFJMNXNTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N5S/c1-13(2)12-15-4-6-16(7-5-15)14(3)19-24-25-18(22-23-20(25)26-19)17-8-10-21-11-9-17/h4-11,13-14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 363.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 41130163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).