N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide

C19H24F2N8O — CID 167912974

IUPACN-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide
SMILESCc1nnc(N(C)Cc2ncnn2CC(F)F)n1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H24F2N8O/c1-14-24-25-19(27(3)11-17-22-13-23-29(17)10-16(20)21)28(14)12-18(30)26(2)9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
InChIKeyDCSRREIDVOQEDM-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.74
Rot. Bonds9

About N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide

N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide (PubChem CID 167912974) has the molecular formula C19H24F2N8O and a molecular weight of 418.45 g/mol. Its IUPAC name is N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide
PubChem CID167912974
Molecular FormulaC19H24F2N8O
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC NameN-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide
SMILESCc1nnc(N(C)Cc2ncnn2CC(F)F)n1CC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H24F2N8O/c1-14-24-25-19(27(3)11-17-22-13-23-29(17)10-16(20)21)28(14)12-18(30)26(2)9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
InChIKeyDCSRREIDVOQEDM-UHFFFAOYSA-N
XLogP1.74
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide (CID 167912974) is N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide is Cc1nnc(N(C)Cc2ncnn2CC(F)F)n1CC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide?
The InChIKey is DCSRREIDVOQEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N8O/c1-14-24-25-19(27(3)11-17-22-13-23-29(17)10-16(20)21)28(14)12-18(30)26(2)9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3.
What are the key properties of N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide?
N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide has a molecular weight of 418.45 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl-methylamino]-5-methyl-1,2,4-triazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 167912974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).