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

C14H20N6S — CID 51044394

IUPAC6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nn3c(C(C)C)nnc3s2)n(C)n1
InChIInChI=1S/C14H20N6S/c1-8(2)6-10-7-11(19(5)17-10)13-18-20-12(9(3)4)15-16-14(20)21-13/h7-9H,6H2,1-5H3
InChIKeyMPZXCCZWZPGQKR-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.91
Rot. Bonds4

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

6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51044394) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51044394
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nn3c(C(C)C)nnc3s2)n(C)n1
InChIInChI=1S/C14H20N6S/c1-8(2)6-10-7-11(19(5)17-10)13-18-20-12(9(3)4)15-16-14(20)21-13/h7-9H,6H2,1-5H3
InChIKeyMPZXCCZWZPGQKR-UHFFFAOYSA-N
XLogP2.91
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51044394) is 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1cc(-c2nn3c(C(C)C)nnc3s2)n(C)n1.
What is the InChIKey of 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MPZXCCZWZPGQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-8(2)6-10-7-11(19(5)17-10)13-18-20-12(9(3)4)15-16-14(20)21-13/h7-9H,6H2,1-5H3.
What are the key properties of 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 304.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51044394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).