3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C21H17N7OS — CID 5151032

IUPAC3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O
InChIInChI=1S/C21H17N7OS/c22-28-19(12-15-8-5-7-14-6-1-2-9-16(14)15)24-25-21(28)30-13-27-20(29)17-10-3-4-11-18(17)23-26-27/h1-11H,12-13,22H2
InChIKeyAQUTVKRVPVYJCH-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.59
Rot. Bonds5

About 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 5151032) has the molecular formula C21H17N7OS and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID5151032
Molecular FormulaC21H17N7OS
Molecular Weight415.48 g/mol
Exact Mass415.12
IUPAC Name3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O
InChIInChI=1S/C21H17N7OS/c22-28-19(12-15-8-5-7-14-6-1-2-9-16(14)15)24-25-21(28)30-13-27-20(29)17-10-3-4-11-18(17)23-26-27/h1-11H,12-13,22H2
InChIKeyAQUTVKRVPVYJCH-UHFFFAOYSA-N
XLogP2.59
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 5151032) is 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Nn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is AQUTVKRVPVYJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS/c22-28-19(12-15-8-5-7-14-6-1-2-9-16(14)15)24-25-21(28)30-13-27-20(29)17-10-3-4-11-18(17)23-26-27/h1-11H,12-13,22H2.
What are the key properties of 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 415.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 5151032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).