3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine

C16H13FN4O2S — CID 7443453

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F
InChIInChI=1S/C16H13FN4O2S/c17-12-4-2-1-3-11(12)15-19-20-16(21(15)18)24-8-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9,18H2
InChIKeyXODMHHHPKQGJAU-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.82
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine (PubChem CID 7443453) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
PubChem CID7443453
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F
InChIInChI=1S/C16H13FN4O2S/c17-12-4-2-1-3-11(12)15-19-20-16(21(15)18)24-8-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9,18H2
InChIKeyXODMHHHPKQGJAU-UHFFFAOYSA-N
XLogP2.82
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine (CID 7443453) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1F.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is XODMHHHPKQGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c17-12-4-2-1-3-11(12)15-19-20-16(21(15)18)24-8-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9,18H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 344.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7443453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).