2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide

C17H16F3N5OS — CID 91274033

IUPAC2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccc(C)c(C(=O)Nc2nc(C(F)(F)F)n(Cc3ncc(C)s3)n2)c1
InChIInChI=1S/C17H16F3N5OS/c1-9-4-5-10(2)12(6-9)14(26)22-16-23-15(17(18,19)20)25(24-16)8-13-21-7-11(3)27-13/h4-7H,8H2,1-3H3,(H,22,24,26)
InChIKeyNXPIRIPCMHSBJY-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.98
Rot. Bonds4

About 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide

2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide (PubChem CID 91274033) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
PubChem CID91274033
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccc(C)c(C(=O)Nc2nc(C(F)(F)F)n(Cc3ncc(C)s3)n2)c1
InChIInChI=1S/C17H16F3N5OS/c1-9-4-5-10(2)12(6-9)14(26)22-16-23-15(17(18,19)20)25(24-16)8-13-21-7-11(3)27-13/h4-7H,8H2,1-3H3,(H,22,24,26)
InChIKeyNXPIRIPCMHSBJY-UHFFFAOYSA-N
XLogP3.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide (CID 91274033) is 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide is Cc1ccc(C)c(C(=O)Nc2nc(C(F)(F)F)n(Cc3ncc(C)s3)n2)c1.
What is the InChIKey of 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?
The InChIKey is NXPIRIPCMHSBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-9-4-5-10(2)12(6-9)14(26)22-16-23-15(17(18,19)20)25(24-16)8-13-21-7-11(3)27-13/h4-7H,8H2,1-3H3,(H,22,24,26).
What are the key properties of 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?
2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 395.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 91274033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).