N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C23H17FN6OS — CID 86264884

IUPACN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)Nc3ccccc3-c3csc(-c4ccccc4F)n3)nc2n1
InChIInChI=1S/C23H17FN6OS/c1-13-11-14(2)30-23(25-13)28-20(29-30)21(31)26-18-10-6-4-8-16(18)19-12-32-22(27-19)15-7-3-5-9-17(15)24/h3-12H,1-2H3,(H,26,31)
InChIKeyVOURYYPCTGTRJA-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.92
Rot. Bonds4

About N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 86264884) has the molecular formula C23H17FN6OS and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID86264884
Molecular FormulaC23H17FN6OS
Molecular Weight444.50 g/mol
Exact Mass444.12
IUPAC NameN-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)Nc3ccccc3-c3csc(-c4ccccc4F)n3)nc2n1
InChIInChI=1S/C23H17FN6OS/c1-13-11-14(2)30-23(25-13)28-20(29-30)21(31)26-18-10-6-4-8-16(18)19-12-32-22(27-19)15-7-3-5-9-17(15)24/h3-12H,1-2H3,(H,26,31)
InChIKeyVOURYYPCTGTRJA-UHFFFAOYSA-N
XLogP4.92
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 86264884) is N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)Nc3ccccc3-c3csc(-c4ccccc4F)n3)nc2n1.
What is the InChIKey of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VOURYYPCTGTRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6OS/c1-13-11-14(2)30-23(25-13)28-20(29-30)21(31)26-18-10-6-4-8-16(18)19-12-32-22(27-19)15-7-3-5-9-17(15)24/h3-12H,1-2H3,(H,26,31).
What are the key properties of N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 86264884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).