N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide

C20H27FN4O3 — CID 66670131

IUPACN-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)CCOc1cc(CN(C(=O)c2ncn[nH]2)C2CCOCC2)ccc1F
InChIInChI=1S/C20H27FN4O3/c1-14(2)5-10-28-18-11-15(3-4-17(18)21)12-25(16-6-8-27-9-7-16)20(26)19-22-13-23-24-19/h3-4,11,13-14,16H,5-10,12H2,1-2H3,(H,22,23,24)
InChIKeyYETAGEOCLOKUTA-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.19
Rot. Bonds8

About N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide

N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 66670131) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID66670131
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC NameN-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)CCOc1cc(CN(C(=O)c2ncn[nH]2)C2CCOCC2)ccc1F
InChIInChI=1S/C20H27FN4O3/c1-14(2)5-10-28-18-11-15(3-4-17(18)21)12-25(16-6-8-27-9-7-16)20(26)19-22-13-23-24-19/h3-4,11,13-14,16H,5-10,12H2,1-2H3,(H,22,23,24)
InChIKeyYETAGEOCLOKUTA-UHFFFAOYSA-N
XLogP3.19
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 66670131) is N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide is CC(C)CCOc1cc(CN(C(=O)c2ncn[nH]2)C2CCOCC2)ccc1F.
What is the InChIKey of N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YETAGEOCLOKUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-14(2)5-10-28-18-11-15(3-4-17(18)21)12-25(16-6-8-27-9-7-16)20(26)19-22-13-23-24-19/h3-4,11,13-14,16H,5-10,12H2,1-2H3,(H,22,23,24).
What are the key properties of N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 66670131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).