6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H7ClF2N6S — CID 19615935

IUPAC6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(Cl)c(C(F)F)nn1Cc1nn2cnnc2s1
InChIInChI=1S/C9H7ClF2N6S/c1-4-6(10)7(8(11)12)16-17(4)2-5-15-18-3-13-14-9(18)19-5/h3,8H,2H2,1H3
InChIKeyABIIHMWHADHUNA-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.33
Rot. Bonds3

About 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19615935) has the molecular formula C9H7ClF2N6S and a molecular weight of 304.71 g/mol. Its IUPAC name is 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19615935
Molecular FormulaC9H7ClF2N6S
Molecular Weight304.71 g/mol
Exact Mass304.01
IUPAC Name6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(Cl)c(C(F)F)nn1Cc1nn2cnnc2s1
InChIInChI=1S/C9H7ClF2N6S/c1-4-6(10)7(8(11)12)16-17(4)2-5-15-18-3-13-14-9(18)19-5/h3,8H,2H2,1H3
InChIKeyABIIHMWHADHUNA-UHFFFAOYSA-N
XLogP2.33
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19615935) is 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(Cl)c(C(F)F)nn1Cc1nn2cnnc2s1.
What is the InChIKey of 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ABIIHMWHADHUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N6S/c1-4-6(10)7(8(11)12)16-17(4)2-5-15-18-3-13-14-9(18)19-5/h3,8H,2H2,1H3.
What are the key properties of 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 304.71 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19615935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).