5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione

C18H15N5O3S — CID 3768648

IUPAC5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(SCn2nnc3ccccc32)c2ccccc2)C(=O)N1
InChIInChI=1S/C18H15N5O3S/c24-16-14(17(25)20-18(26)19-16)15(11-6-2-1-3-7-11)27-10-23-13-9-5-4-8-12(13)21-22-23/h1-9,14-15H,10H2,(H2,19,20,24,25,26)
InChIKeyHXKNZMWSSXUBNG-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.85
Rot. Bonds5

About 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione

5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3768648) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID3768648
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(SCn2nnc3ccccc32)c2ccccc2)C(=O)N1
InChIInChI=1S/C18H15N5O3S/c24-16-14(17(25)20-18(26)19-16)15(11-6-2-1-3-7-11)27-10-23-13-9-5-4-8-12(13)21-22-23/h1-9,14-15H,10H2,(H2,19,20,24,25,26)
InChIKeyHXKNZMWSSXUBNG-UHFFFAOYSA-N
XLogP1.85
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3768648) is 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(SCn2nnc3ccccc32)c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HXKNZMWSSXUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-16-14(17(25)20-18(26)19-16)15(11-6-2-1-3-7-11)27-10-23-13-9-5-4-8-12(13)21-22-23/h1-9,14-15H,10H2,(H2,19,20,24,25,26).
What are the key properties of 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 381.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).