N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C18H13F3N4O3 — CID 30876078

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)12-3-1-2-4-14(12)25-9-13(23-24-25)17(26)22-8-11-5-6-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,22,26)
InChIKeySSZZWIAUWWLLCS-UHFFFAOYSA-N
MW390.32 g/mol
LogP2.94
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 30876078) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID30876078
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)12-3-1-2-4-14(12)25-9-13(23-24-25)17(26)22-8-11-5-6-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,22,26)
InChIKeySSZZWIAUWWLLCS-UHFFFAOYSA-N
XLogP2.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 91323024
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
N-(1,3-benzodioxol-5-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 26911241
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(piperidin-3-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119464473

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 30876078) is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is SSZZWIAUWWLLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c19-18(20,21)12-3-1-2-4-14(12)25-9-13(23-24-25)17(26)22-8-11-5-6-15-16(7-11)28-10-27-15/h1-7,9H,8,10H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 390.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 30876078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).