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

C21H12F3N9OS — CID 134609834

IUPAC1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2nccn2)c(C#N)cc1NC(=O)c1cnn(-c2cccc3scnc23)c1C(F)(F)F
InChIInChI=1S/C21H12F3N9OS/c1-11-14(7-12(8-25)19(30-11)33-27-5-6-28-33)31-20(34)13-9-29-32(18(13)21(22,23)24)15-3-2-4-16-17(15)26-10-35-16/h2-7,9-10H,1H3,(H,31,34)
InChIKeyZBMHSRWOPYCDFN-UHFFFAOYSA-N
MW495.45 g/mol
LogP3.91
Rot. Bonds4

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

1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609834) has the molecular formula C21H12F3N9OS and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609834
Molecular FormulaC21H12F3N9OS
Molecular Weight495.45 g/mol
Exact Mass495.08
IUPAC Name1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1nc(-n2nccn2)c(C#N)cc1NC(=O)c1cnn(-c2cccc3scnc23)c1C(F)(F)F
InChIInChI=1S/C21H12F3N9OS/c1-11-14(7-12(8-25)19(30-11)33-27-5-6-28-33)31-20(34)13-9-29-32(18(13)21(22,23)24)15-3-2-4-16-17(15)26-10-35-16/h2-7,9-10H,1H3,(H,31,34)
InChIKeyZBMHSRWOPYCDFN-UHFFFAOYSA-N
XLogP3.91
TPSA127.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609834) is 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1nc(-n2nccn2)c(C#N)cc1NC(=O)c1cnn(-c2cccc3scnc23)c1C(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZBMHSRWOPYCDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N9OS/c1-11-14(7-12(8-25)19(30-11)33-27-5-6-28-33)31-20(34)13-9-29-32(18(13)21(22,23)24)15-3-2-4-16-17(15)26-10-35-16/h2-7,9-10H,1H3,(H,31,34).
What are the key properties of 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).