3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C23H18N6OS — CID 3964516

IUPAC3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccccc2)c1
InChIInChI=1S/C23H18N6OS/c1-16-8-7-9-17(14-16)21-25-26-23(29(21)18-10-3-2-4-11-18)31-15-28-22(30)19-12-5-6-13-20(19)24-27-28/h2-14H,15H2,1H3
InChIKeyHEXIWGBIZSVMSW-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.10
Rot. Bonds5

About 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 3964516) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID3964516
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccccc2)c1
InChIInChI=1S/C23H18N6OS/c1-16-8-7-9-17(14-16)21-25-26-23(29(21)18-10-3-2-4-11-18)31-15-28-22(30)19-12-5-6-13-20(19)24-27-28/h2-14H,15H2,1H3
InChIKeyHEXIWGBIZSVMSW-UHFFFAOYSA-N
XLogP4.10
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 3964516) is 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HEXIWGBIZSVMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-16-8-7-9-17(14-16)21-25-26-23(29(21)18-10-3-2-4-11-18)31-15-28-22(30)19-12-5-6-13-20(19)24-27-28/h2-14H,15H2,1H3.
What are the key properties of 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 426.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 3964516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).