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

C13H10ClF3N4S — CID 167960139

IUPACN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine
SMILESCn1nc(C(F)(F)F)c(CNc2ccc3sncc3c2)c1Cl
InChIInChI=1S/C13H10ClF3N4S/c1-21-12(14)9(11(20-21)13(15,16)17)6-18-8-2-3-10-7(4-8)5-19-22-10/h2-5,18H,6H2,1H3
InChIKeyRHTNLQKGOLMEMF-UHFFFAOYSA-N
MW346.77 g/mol
LogP4.31
Rot. Bonds3

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

N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine (PubChem CID 167960139) has the molecular formula C13H10ClF3N4S and a molecular weight of 346.77 g/mol. Its IUPAC name is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine
PubChem CID167960139
Molecular FormulaC13H10ClF3N4S
Molecular Weight346.77 g/mol
Exact Mass346.03
IUPAC NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine
SMILESCn1nc(C(F)(F)F)c(CNc2ccc3sncc3c2)c1Cl
InChIInChI=1S/C13H10ClF3N4S/c1-21-12(14)9(11(20-21)13(15,16)17)6-18-8-2-3-10-7(4-8)5-19-22-10/h2-5,18H,6H2,1H3
InChIKeyRHTNLQKGOLMEMF-UHFFFAOYSA-N
XLogP4.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chlorothiadiazol-4-yl)methyl]-1,2-benzothiazol-5-amine
CID 164628708
N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine
CID 164628686
2-(1,2-benzothiazol-3-yl)-N-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 166305951
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104627030
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694315
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-benzothiophen-5-amine
CID 115585173

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine?
The IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine (CID 167960139) is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine.
What is the SMILES notation for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine?
The canonical SMILES for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine is Cn1nc(C(F)(F)F)c(CNc2ccc3sncc3c2)c1Cl.
What is the InChIKey of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine?
The InChIKey is RHTNLQKGOLMEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4S/c1-21-12(14)9(11(20-21)13(15,16)17)6-18-8-2-3-10-7(4-8)5-19-22-10/h2-5,18H,6H2,1H3.
What are the key properties of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine?
N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine has a molecular weight of 346.77 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2-benzothiazol-5-amine is sourced from PubChem (CID 167960139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).