N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

C17H15FN4O2 — CID 50953026

IUPACN-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESCc1nc(CNc2ccc(F)cc2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H15FN4O2/c1-11-20-17(9-19-13-4-2-12(18)3-5-13)22(21-11)14-6-7-15-16(8-14)24-10-23-15/h2-8,19H,9-10H2,1H3
InChIKeyNXAUQMBLVBPIEF-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.06
Rot. Bonds4

About N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (PubChem CID 50953026) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
PubChem CID50953026
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESCc1nc(CNc2ccc(F)cc2)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H15FN4O2/c1-11-20-17(9-19-13-4-2-12(18)3-5-13)22(21-11)14-6-7-15-16(8-14)24-10-23-15/h2-8,19H,9-10H2,1H3
InChIKeyNXAUQMBLVBPIEF-UHFFFAOYSA-N
XLogP3.06
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (CID 50953026) is N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is Cc1nc(CNc2ccc(F)cc2)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The InChIKey is NXAUQMBLVBPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-11-20-17(9-19-13-4-2-12(18)3-5-13)22(21-11)14-6-7-15-16(8-14)24-10-23-15/h2-8,19H,9-10H2,1H3.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline has a molecular weight of 326.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 50953026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).