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

C18H14F3N5O4 — CID 4081808

IUPAC5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O4/c19-18(20,21)30-12-4-2-11(3-5-12)26-16(22)15(24-25-26)17(27)23-8-10-1-6-13-14(7-10)29-9-28-13/h1-7H,8-9,22H2,(H,23,27)
InChIKeyXRCPSUQJHGMUIG-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.41
Rot. Bonds5

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

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 4081808) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID4081808
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC Name5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14F3N5O4/c19-18(20,21)30-12-4-2-11(3-5-12)26-16(22)15(24-25-26)17(27)23-8-10-1-6-13-14(7-10)29-9-28-13/h1-7H,8-9,22H2,(H,23,27)
InChIKeyXRCPSUQJHGMUIG-UHFFFAOYSA-N
XLogP2.41
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 4081808) is 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is XRCPSUQJHGMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c19-18(20,21)30-12-4-2-11(3-5-12)26-16(22)15(24-25-26)17(27)23-8-10-1-6-13-14(7-10)29-9-28-13/h1-7H,8-9,22H2,(H,23,27).
What are the key properties of 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 4081808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).