N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide

C15H17F3N4O — CID 99783372

IUPACN-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide
SMILESCC(C)c1nnc(CNC(=O)Cc2cc(F)c(F)cc2F)n1C
InChIInChI=1S/C15H17F3N4O/c1-8(2)15-21-20-13(22(15)3)7-19-14(23)5-9-4-11(17)12(18)6-10(9)16/h4,6,8H,5,7H2,1-3H3,(H,19,23)
InChIKeyWODDNTVONWWAFN-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.21
Rot. Bonds5

About N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide

N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide (PubChem CID 99783372) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide
PubChem CID99783372
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC NameN-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide
SMILESCC(C)c1nnc(CNC(=O)Cc2cc(F)c(F)cc2F)n1C
InChIInChI=1S/C15H17F3N4O/c1-8(2)15-21-20-13(22(15)3)7-19-14(23)5-9-4-11(17)12(18)6-10(9)16/h4,6,8H,5,7H2,1-3H3,(H,19,23)
InChIKeyWODDNTVONWWAFN-UHFFFAOYSA-N
XLogP2.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide?
The IUPAC name of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide (CID 99783372) is N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide.
What is the SMILES notation for N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide?
The canonical SMILES for N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide is CC(C)c1nnc(CNC(=O)Cc2cc(F)c(F)cc2F)n1C.
What is the InChIKey of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide?
The InChIKey is WODDNTVONWWAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-8(2)15-21-20-13(22(15)3)7-19-14(23)5-9-4-11(17)12(18)6-10(9)16/h4,6,8H,5,7H2,1-3H3,(H,19,23).
What are the key properties of N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide?
N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide has a molecular weight of 326.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(2,4,5-trifluorophenyl)acetamide is sourced from PubChem (CID 99783372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).