6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine

C21H15FN6S — CID 46934116

IUPAC6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C21H15FN6S/c1-13-4-6-14(7-5-13)19-25-26-20(15-3-2-10-23-12-15)28(19)27-21-24-17-9-8-16(22)11-18(17)29-21/h2-12H,1H3,(H,24,27)
InChIKeyUTDKPOVTMVBVDB-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.94
Rot. Bonds4

About 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine

6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 46934116) has the molecular formula C21H15FN6S and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID46934116
Molecular FormulaC21H15FN6S
Molecular Weight402.46 g/mol
Exact Mass402.11
IUPAC Name6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C21H15FN6S/c1-13-4-6-14(7-5-13)19-25-26-20(15-3-2-10-23-12-15)28(19)27-21-24-17-9-8-16(22)11-18(17)29-21/h2-12H,1H3,(H,24,27)
InChIKeyUTDKPOVTMVBVDB-UHFFFAOYSA-N
XLogP4.94
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine (CID 46934116) is 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine is Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is UTDKPOVTMVBVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6S/c1-13-4-6-14(7-5-13)19-25-26-20(15-3-2-10-23-12-15)28(19)27-21-24-17-9-8-16(22)11-18(17)29-21/h2-12H,1H3,(H,24,27).
What are the key properties of 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine?
6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 402.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46934116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).