6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H18N6OS — CID 135634225

IUPAC6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2[nH]ncc2-c2nn3c(CC(C)C)nnc3s2)cc1
InChIInChI=1S/C17H18N6OS/c1-10(2)8-14-19-21-17-23(14)22-16(25-17)13-9-18-20-15(13)11-4-6-12(24-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20)
InChIKeyYMPXOUMDJQUNBE-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.45
Rot. Bonds5

About 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135634225) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135634225
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2[nH]ncc2-c2nn3c(CC(C)C)nnc3s2)cc1
InChIInChI=1S/C17H18N6OS/c1-10(2)8-14-19-21-17-23(14)22-16(25-17)13-9-18-20-15(13)11-4-6-12(24-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20)
InChIKeyYMPXOUMDJQUNBE-UHFFFAOYSA-N
XLogP3.45
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135634225) is 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2[nH]ncc2-c2nn3c(CC(C)C)nnc3s2)cc1.
What is the InChIKey of 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YMPXOUMDJQUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-10(2)8-14-19-21-17-23(14)22-16(25-17)13-9-18-20-15(13)11-4-6-12(24-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20).
What are the key properties of 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).