3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C23H20N6S — CID 30372348

IUPAC3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2cc(-c3nnc4sc(Cc5ccc6c(c5)CCCC6)nn34)[nH]n2)cc1
InChIInChI=1S/C23H20N6S/c1-2-7-17(8-3-1)19-14-20(25-24-19)22-26-27-23-29(22)28-21(30-23)13-15-10-11-16-6-4-5-9-18(16)12-15/h1-3,7-8,10-12,14H,4-6,9,13H2,(H,24,25)
InChIKeyYRMSIHXWBWRDCK-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.71
Rot. Bonds4

About 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30372348) has the molecular formula C23H20N6S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30372348
Molecular FormulaC23H20N6S
Molecular Weight412.52 g/mol
Exact Mass412.15
IUPAC Name3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2cc(-c3nnc4sc(Cc5ccc6c(c5)CCCC6)nn34)[nH]n2)cc1
InChIInChI=1S/C23H20N6S/c1-2-7-17(8-3-1)19-14-20(25-24-19)22-26-27-23-29(22)28-21(30-23)13-15-10-11-16-6-4-5-9-18(16)12-15/h1-3,7-8,10-12,14H,4-6,9,13H2,(H,24,25)
InChIKeyYRMSIHXWBWRDCK-UHFFFAOYSA-N
XLogP4.71
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-bromophenoxy)methyl]-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372402
3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373904
6-(4-nitrophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372248
3-(3-phenyl-1H-pyrazol-5-yl)-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372291
6-benzyl-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46949131
6-(2,4-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30372277
3-(naphthalen-1-ylmethyl)-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30374057
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
6-[(4-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985644
6-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338183
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30372348) is 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2cc(-c3nnc4sc(Cc5ccc6c(c5)CCCC6)nn34)[nH]n2)cc1.
What is the InChIKey of 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YRMSIHXWBWRDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6S/c1-2-7-17(8-3-1)19-14-20(25-24-19)22-26-27-23-29(22)28-21(30-23)13-15-10-11-16-6-4-5-9-18(16)12-15/h1-3,7-8,10-12,14H,4-6,9,13H2,(H,24,25).
What are the key properties of 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 412.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-pyrazol-5-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30372348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).