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

C17H14FN5O3 — CID 6498393

IUPAC5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FN5O3/c18-10-2-1-3-11(8-10)20-17(24)15-16(19)23(22-21-15)12-4-5-13-14(9-12)26-7-6-25-13/h1-5,8-9H,6-7,19H2,(H,20,24)
InChIKeyDTTQMQQILNEQGU-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.01
Rot. Bonds3

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

5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide (PubChem CID 6498393) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide
PubChem CID6498393
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Name5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FN5O3/c18-10-2-1-3-11(8-10)20-17(24)15-16(19)23(22-21-15)12-4-5-13-14(9-12)26-7-6-25-13/h1-5,8-9H,6-7,19H2,(H,20,24)
InChIKeyDTTQMQQILNEQGU-UHFFFAOYSA-N
XLogP2.01
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide (CID 6498393) is 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide is Nc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide?
The InChIKey is DTTQMQQILNEQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c18-10-2-1-3-11(8-10)20-17(24)15-16(19)23(22-21-15)12-4-5-13-14(9-12)26-7-6-25-13/h1-5,8-9H,6-7,19H2,(H,20,24).
What are the key properties of 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide?
5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide has a molecular weight of 355.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 6498393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).