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

C19H11ClF3N9OS — CID 134609736

IUPACN-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5scnc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C19H11ClF3N9OS/c20-11-4-9(5-25-17(11)32-28-7-14(24)30-32)29-18(33)10-6-27-31(16(10)19(21,22)23)12-2-1-3-13-15(12)26-8-34-13/h1-8H,(H2,24,30)(H,29,33)
InChIKeyYBSZGIQTEFDXNA-UHFFFAOYSA-N
MW505.87 g/mol
LogP3.96
Rot. Bonds4

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

N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609736) has the molecular formula C19H11ClF3N9OS and a molecular weight of 505.87 g/mol. Its IUPAC name is N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609736
Molecular FormulaC19H11ClF3N9OS
Molecular Weight505.87 g/mol
Exact Mass505.04
IUPAC NameN-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5scnc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C19H11ClF3N9OS/c20-11-4-9(5-25-17(11)32-28-7-14(24)30-32)29-18(33)10-6-27-31(16(10)19(21,22)23)12-2-1-3-13-15(12)26-8-34-13/h1-8H,(H2,24,30)(H,29,33)
InChIKeyYBSZGIQTEFDXNA-UHFFFAOYSA-N
XLogP3.96
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609736) is N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Nc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5scnc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YBSZGIQTEFDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N9OS/c20-11-4-9(5-25-17(11)32-28-7-14(24)30-32)29-18(33)10-6-27-31(16(10)19(21,22)23)12-2-1-3-13-15(12)26-8-34-13/h1-8H,(H2,24,30)(H,29,33).
What are the key properties of N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 505.87 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-aminotriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1,3-benzothiazol-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).