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

C24H19F3N8OS — CID 58366585

IUPAC3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H19F3N8OS/c1-13-3-4-15(5-20(13)35-11-19(32-33-35)21-9-29-23(28)37-21)22(36)31-17-6-16(24(25,26)27)7-18(8-17)34-10-14(2)30-12-34/h3-12H,1-2H3,(H2,28,29)(H,31,36)
InChIKeyMVXHXXFIKUJIBV-UHFFFAOYSA-N
MW524.53 g/mol
LogP5.05
Rot. Bonds5

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

3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366585) has the molecular formula C24H19F3N8OS and a molecular weight of 524.53 g/mol. Its IUPAC name is 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366585
Molecular FormulaC24H19F3N8OS
Molecular Weight524.53 g/mol
Exact Mass524.14
IUPAC Name3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C24H19F3N8OS/c1-13-3-4-15(5-20(13)35-11-19(32-33-35)21-9-29-23(28)37-21)22(36)31-17-6-16(24(25,26)27)7-18(8-17)34-10-14(2)30-12-34/h3-12H,1-2H3,(H2,28,29)(H,31,36)
InChIKeyMVXHXXFIKUJIBV-UHFFFAOYSA-N
XLogP5.05
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366585) is 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MVXHXXFIKUJIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8OS/c1-13-3-4-15(5-20(13)35-11-19(32-33-35)21-9-29-23(28)37-21)22(36)31-17-6-16(24(25,26)27)7-18(8-17)34-10-14(2)30-12-34/h3-12H,1-2H3,(H2,28,29)(H,31,36).
What are the key properties of 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 524.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).