1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole

C14H12N6OS — CID 3765882

IUPAC1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
SMILESO=S(Cn1nnc2ccccc21)Cn1nnc2ccccc21
InChIInChI=1S/C14H12N6OS/c21-22(9-19-13-7-3-1-5-11(13)15-17-19)10-20-14-8-4-2-6-12(14)16-18-20/h1-8H,9-10H2
InChIKeyRUHFHXZKIGLSQF-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.54
Rot. Bonds4

About 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole

1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole (PubChem CID 3765882) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
PubChem CID3765882
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
SMILESO=S(Cn1nnc2ccccc21)Cn1nnc2ccccc21
InChIInChI=1S/C14H12N6OS/c21-22(9-19-13-7-3-1-5-11(13)15-17-19)10-20-14-8-4-2-6-12(14)16-18-20/h1-8H,9-10H2
InChIKeyRUHFHXZKIGLSQF-UHFFFAOYSA-N
XLogP1.54
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(3-chloropropyl)benzotriazole
CID 5243938
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole?
The IUPAC name of 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole (CID 3765882) is 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole.
What is the SMILES notation for 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole?
The canonical SMILES for 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole is O=S(Cn1nnc2ccccc21)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole?
The InChIKey is RUHFHXZKIGLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c21-22(9-19-13-7-3-1-5-11(13)15-17-19)10-20-14-8-4-2-6-12(14)16-18-20/h1-8H,9-10H2.
What are the key properties of 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole?
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole has a molecular weight of 312.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole is sourced from PubChem (CID 3765882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).