1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C18H21F3N4O3 — CID 58049417

IUPAC1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2CCOCC2)n1
InChIInChI=1S/C18H21F3N4O3/c1-24-12-22-16(23-24)17(26)25(10-13-5-7-27-8-6-13)11-14-3-2-4-15(9-14)28-18(19,20)21/h2-4,9,12-13H,5-8,10-11H2,1H3
InChIKeyVRONGENRQULZPI-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.78
Rot. Bonds6

About 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide

1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 58049417) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID58049417
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2CCOCC2)n1
InChIInChI=1S/C18H21F3N4O3/c1-24-12-22-16(23-24)17(26)25(10-13-5-7-27-8-6-13)11-14-3-2-4-15(9-14)28-18(19,20)21/h2-4,9,12-13H,5-8,10-11H2,1H3
InChIKeyVRONGENRQULZPI-UHFFFAOYSA-N
XLogP2.78
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 58049417) is 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide is Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2CCOCC2)n1.
What is the InChIKey of 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is VRONGENRQULZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-24-12-22-16(23-24)17(26)25(10-13-5-7-27-8-6-13)11-14-3-2-4-15(9-14)28-18(19,20)21/h2-4,9,12-13H,5-8,10-11H2,1H3.
What are the key properties of 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(oxan-4-ylmethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 58049417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).