4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide

C20H15F3N6OS — CID 171095920

IUPAC4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
SMILESCn1nc2cccc(-c3nsc(C(=O)Nc4ccnc(C(F)(F)F)c4)c3C3CC3)c2n1
InChIInChI=1S/C20H15F3N6OS/c1-29-26-13-4-2-3-12(16(13)27-29)17-15(10-5-6-10)18(31-28-17)19(30)25-11-7-8-24-14(9-11)20(21,22)23/h2-4,7-10H,5-6H2,1H3,(H,24,25,30)
InChIKeyQNBWQSPUVJXJNG-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.64
Rot. Bonds4

About 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide

4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide (PubChem CID 171095920) has the molecular formula C20H15F3N6OS and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
PubChem CID171095920
Molecular FormulaC20H15F3N6OS
Molecular Weight444.44 g/mol
Exact Mass444.10
IUPAC Name4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
SMILESCn1nc2cccc(-c3nsc(C(=O)Nc4ccnc(C(F)(F)F)c4)c3C3CC3)c2n1
InChIInChI=1S/C20H15F3N6OS/c1-29-26-13-4-2-3-12(16(13)27-29)17-15(10-5-6-10)18(31-28-17)19(30)25-11-7-8-24-14(9-11)20(21,22)23/h2-4,7-10H,5-6H2,1H3,(H,24,25,30)
InChIKeyQNBWQSPUVJXJNG-UHFFFAOYSA-N
XLogP4.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide?
The IUPAC name of 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide (CID 171095920) is 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide is Cn1nc2cccc(-c3nsc(C(=O)Nc4ccnc(C(F)(F)F)c4)c3C3CC3)c2n1.
What is the InChIKey of 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide?
The InChIKey is QNBWQSPUVJXJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6OS/c1-29-26-13-4-2-3-12(16(13)27-29)17-15(10-5-6-10)18(31-28-17)19(30)25-11-7-8-24-14(9-11)20(21,22)23/h2-4,7-10H,5-6H2,1H3,(H,24,25,30).
What are the key properties of 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide?
4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 171095920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).