1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H10ClF3N8OS — CID 134609961

IUPAC1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncsc23)c1C(F)(F)F
InChIInChI=1S/C19H10ClF3N8OS/c20-12-6-10(7-24-17(12)31-26-4-5-27-31)29-18(32)11-8-28-30(16(11)19(21,22)23)14-3-1-2-13-15(14)33-9-25-13/h1-9H,(H,29,32)
InChIKeyXJIHBVFIQNICMM-UHFFFAOYSA-N
MW490.86 g/mol
LogP4.38
Rot. Bonds4

About 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609961) has the molecular formula C19H10ClF3N8OS and a molecular weight of 490.86 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609961
Molecular FormulaC19H10ClF3N8OS
Molecular Weight490.86 g/mol
Exact Mass490.03
IUPAC Name1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncsc23)c1C(F)(F)F
InChIInChI=1S/C19H10ClF3N8OS/c20-12-6-10(7-24-17(12)31-26-4-5-27-31)29-18(32)11-8-28-30(16(11)19(21,22)23)14-3-1-2-13-15(14)33-9-25-13/h1-9H,(H,29,32)
InChIKeyXJIHBVFIQNICMM-UHFFFAOYSA-N
XLogP4.38
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609961) is 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncsc23)c1C(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XJIHBVFIQNICMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N8OS/c20-12-6-10(7-24-17(12)31-26-4-5-27-31)29-18(32)11-8-28-30(16(11)19(21,22)23)14-3-1-2-13-15(14)33-9-25-13/h1-9H,(H,29,32).
What are the key properties of 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 490.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-7-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).