5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine

C13H13ClF3N7S — CID 4864762

IUPAC5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(C)cc1Nc1nnc(Cn2nc(C(F)(F)F)c(Cl)c2C)s1
InChIInChI=1S/C13H13ClF3N7S/c1-6-8(4-23(3)21-6)18-12-20-19-9(25-12)5-24-7(2)10(14)11(22-24)13(15,16)17/h4H,5H2,1-3H3,(H,18,20)
InChIKeySSHCBYIWVMNTHW-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.55
Rot. Bonds4

About 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine

5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 4864762) has the molecular formula C13H13ClF3N7S and a molecular weight of 391.81 g/mol. Its IUPAC name is 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID4864762
Molecular FormulaC13H13ClF3N7S
Molecular Weight391.81 g/mol
Exact Mass391.06
IUPAC Name5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(C)cc1Nc1nnc(Cn2nc(C(F)(F)F)c(Cl)c2C)s1
InChIInChI=1S/C13H13ClF3N7S/c1-6-8(4-23(3)21-6)18-12-20-19-9(25-12)5-24-7(2)10(14)11(22-24)13(15,16)17/h4H,5H2,1-3H3,(H,18,20)
InChIKeySSHCBYIWVMNTHW-UHFFFAOYSA-N
XLogP3.55
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine (CID 4864762) is 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine is Cc1nn(C)cc1Nc1nnc(Cn2nc(C(F)(F)F)c(Cl)c2C)s1.
What is the InChIKey of 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SSHCBYIWVMNTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N7S/c1-6-8(4-23(3)21-6)18-12-20-19-9(25-12)5-24-7(2)10(14)11(22-24)13(15,16)17/h4H,5H2,1-3H3,(H,18,20).
What are the key properties of 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 391.81 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4864762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).