N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

C16H19F3N4O — CID 72868876

IUPACN,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)N(C(=O)c1ccccc1-c1n[nH]c(C(F)(F)F)n1)C(C)C
InChIInChI=1S/C16H19F3N4O/c1-9(2)23(10(3)4)14(24)12-8-6-5-7-11(12)13-20-15(22-21-13)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)
InChIKeyINEFPCPKKLKRIW-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.75
Rot. Bonds4

About N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 72868876) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID72868876
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC NameN,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCC(C)N(C(=O)c1ccccc1-c1n[nH]c(C(F)(F)F)n1)C(C)C
InChIInChI=1S/C16H19F3N4O/c1-9(2)23(10(3)4)14(24)12-8-6-5-7-11(12)13-20-15(22-21-13)16(17,18)19/h5-10H,1-4H3,(H,20,21,22)
InChIKeyINEFPCPKKLKRIW-UHFFFAOYSA-N
XLogP3.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 72868876) is N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is CC(C)N(C(=O)c1ccccc1-c1n[nH]c(C(F)(F)F)n1)C(C)C.
What is the InChIKey of N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is INEFPCPKKLKRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-9(2)23(10(3)4)14(24)12-8-6-5-7-11(12)13-20-15(22-21-13)16(17,18)19/h5-10H,1-4H3,(H,20,21,22).
What are the key properties of N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 340.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(propan-2-yl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 72868876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).