5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide

C18H16FN5O3 — CID 7386168

IUPAC5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(F)c1
InChIInChI=1S/C18H16FN5O3/c19-12-3-1-2-11(8-12)10-24-17(20)16(22-23-24)18(25)21-13-4-5-14-15(9-13)27-7-6-26-14/h1-5,8-9H,6-7,10,20H2,(H,21,25)
InChIKeyCISGRICWCXZCQF-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.07
Rot. Bonds4

About 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide

5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 7386168) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID7386168
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(F)c1
InChIInChI=1S/C18H16FN5O3/c19-12-3-1-2-11(8-12)10-24-17(20)16(22-23-24)18(25)21-13-4-5-14-15(9-13)27-7-6-26-14/h1-5,8-9H,6-7,10,20H2,(H,21,25)
InChIKeyCISGRICWCXZCQF-UHFFFAOYSA-N
XLogP2.07
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide (CID 7386168) is 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide is Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(F)c1.
What is the InChIKey of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is CISGRICWCXZCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c19-12-3-1-2-11(8-12)10-24-17(20)16(22-23-24)18(25)21-13-4-5-14-15(9-13)27-7-6-26-14/h1-5,8-9H,6-7,10,20H2,(H,21,25).
What are the key properties of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 369.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 7386168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).