N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

C24H19ClF3N5O2 — CID 146649841

IUPACN-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc(NCc2cccc(Cl)c2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H19ClF3N5O2/c1-15-5-2-3-8-20(15)21(34)30-23-31-22(29-14-16-6-4-7-17(25)13-16)32-33(23)18-9-11-19(12-10-18)35-24(26,27)28/h2-13H,14H2,1H3,(H2,29,30,31,32,34)
InChIKeyQBLXOODUJSFUNT-UHFFFAOYSA-N
MW501.90 g/mol
LogP5.99
Rot. Bonds7

About N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide

N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (PubChem CID 146649841) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
PubChem CID146649841
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC NameN-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc(NCc2cccc(Cl)c2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H19ClF3N5O2/c1-15-5-2-3-8-20(15)21(34)30-23-31-22(29-14-16-6-4-7-17(25)13-16)32-33(23)18-9-11-19(12-10-18)35-24(26,27)28/h2-13H,14H2,1H3,(H2,29,30,31,32,34)
InChIKeyQBLXOODUJSFUNT-UHFFFAOYSA-N
XLogP5.99
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide (CID 146649841) is N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nc(NCc2cccc(Cl)c2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
The InChIKey is QBLXOODUJSFUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c1-15-5-2-3-8-20(15)21(34)30-23-31-22(29-14-16-6-4-7-17(25)13-16)32-33(23)18-9-11-19(12-10-18)35-24(26,27)28/h2-13H,14H2,1H3,(H2,29,30,31,32,34).
What are the key properties of N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide?
N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide has a molecular weight of 501.90 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 146649841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).