4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C22H18F3N5OS — CID 2738920

IUPAC4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H18F3N5OS/c1-13-18(29-30(28-13)17-6-4-3-5-7-17)12-26-20(31)19-14(2)27-21(32-19)15-8-10-16(11-9-15)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,31)
InChIKeyJDLQDSIFLGCSCH-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.96
Rot. Bonds5

About 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 2738920) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID2738920
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)nc1CNC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C22H18F3N5OS/c1-13-18(29-30(28-13)17-6-4-3-5-7-17)12-26-20(31)19-14(2)27-21(32-19)15-8-10-16(11-9-15)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,31)
InChIKeyJDLQDSIFLGCSCH-UHFFFAOYSA-N
XLogP4.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 2738920) is 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nn(-c2ccccc2)nc1CNC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JDLQDSIFLGCSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-13-18(29-30(28-13)17-6-4-3-5-7-17)12-26-20(31)19-14(2)27-21(32-19)15-8-10-16(11-9-15)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,31).
What are the key properties of 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2738920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).