3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine

C18H14N6O2S2 — CID 3244872

IUPAC3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
SMILESNn1c(CSc2nc3ccccc3o2)nnc1CSc1nc2ccccc2o1
InChIInChI=1S/C18H14N6O2S2/c19-24-15(9-27-17-20-11-5-1-3-7-13(11)25-17)22-23-16(24)10-28-18-21-12-6-2-4-8-14(12)26-18/h1-8H,9-10,19H2
InChIKeyRFFVXUAVIRSHNV-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.86
Rot. Bonds6

About 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine

3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine (PubChem CID 3244872) has the molecular formula C18H14N6O2S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
PubChem CID3244872
Molecular FormulaC18H14N6O2S2
Molecular Weight410.48 g/mol
Exact Mass410.06
IUPAC Name3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
SMILESNn1c(CSc2nc3ccccc3o2)nnc1CSc1nc2ccccc2o1
InChIInChI=1S/C18H14N6O2S2/c19-24-15(9-27-17-20-11-5-1-3-7-13(11)25-17)22-23-16(24)10-28-18-21-12-6-2-4-8-14(12)26-18/h1-8H,9-10,19H2
InChIKeyRFFVXUAVIRSHNV-UHFFFAOYSA-N
XLogP3.86
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine (CID 3244872) is 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine is Nn1c(CSc2nc3ccccc3o2)nnc1CSc1nc2ccccc2o1.
What is the InChIKey of 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is RFFVXUAVIRSHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S2/c19-24-15(9-27-17-20-11-5-1-3-7-13(11)25-17)22-23-16(24)10-28-18-21-12-6-2-4-8-14(12)26-18/h1-8H,9-10,19H2.
What are the key properties of 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 410.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 3244872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).