3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine

C12H14N6O2S — CID 122149459

IUPAC3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine
SMILESCOCCc1nnc(SCc2ccc3nonc3c2)n1N
InChIInChI=1S/C12H14N6O2S/c1-19-5-4-11-14-15-12(18(11)13)21-7-8-2-3-9-10(6-8)17-20-16-9/h2-3,6H,4-5,7,13H2,1H3
InChIKeyBBZNKBWBJXSSOD-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.01
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine

3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine (PubChem CID 122149459) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine
PubChem CID122149459
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine
SMILESCOCCc1nnc(SCc2ccc3nonc3c2)n1N
InChIInChI=1S/C12H14N6O2S/c1-19-5-4-11-14-15-12(18(11)13)21-7-8-2-3-9-10(6-8)17-20-16-9/h2-3,6H,4-5,7,13H2,1H3
InChIKeyBBZNKBWBJXSSOD-UHFFFAOYSA-N
XLogP1.01
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine (CID 122149459) is 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine is COCCc1nnc(SCc2ccc3nonc3c2)n1N.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine?
The InChIKey is BBZNKBWBJXSSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-19-5-4-11-14-15-12(18(11)13)21-7-8-2-3-9-10(6-8)17-20-16-9/h2-3,6H,4-5,7,13H2,1H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine?
3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine has a molecular weight of 306.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-ylmethylsulfanyl)-5-(2-methoxyethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 122149459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).