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

C13H11F3N4S — CID 164628686

IUPACN-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine
SMILESCn1nc(CNc2ccc3sncc3c2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N4S/c1-20-12(13(14,15)16)5-10(19-20)7-17-9-2-3-11-8(4-9)6-18-21-11/h2-6,17H,7H2,1H3
InChIKeyIOHFGYCBXWUVER-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.66
Rot. Bonds3

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

N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine (PubChem CID 164628686) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine
PubChem CID164628686
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC NameN-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine
SMILESCn1nc(CNc2ccc3sncc3c2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N4S/c1-20-12(13(14,15)16)5-10(19-20)7-17-9-2-3-11-8(4-9)6-18-21-11/h2-6,17H,7H2,1H3
InChIKeyIOHFGYCBXWUVER-UHFFFAOYSA-N
XLogP3.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine?
The IUPAC name of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine (CID 164628686) is N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine.
What is the SMILES notation for N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine?
The canonical SMILES for N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine is Cn1nc(CNc2ccc3sncc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine?
The InChIKey is IOHFGYCBXWUVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-20-12(13(14,15)16)5-10(19-20)7-17-9-2-3-11-8(4-9)6-18-21-11/h2-6,17H,7H2,1H3.
What are the key properties of N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine?
N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine has a molecular weight of 312.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-1,2-benzothiazol-5-amine is sourced from PubChem (CID 164628686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).