3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C17H15N7OS — CID 2429522

IUPAC3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C17H15N7OS/c1-11-7-8-15(12(2)9-11)24-17(19-20-22-24)26-10-23-16(25)13-5-3-4-6-14(13)18-21-23/h3-9H,10H2,1-2H3
InChIKeyGGGABHNGOJPZKD-UHFFFAOYSA-N
MW365.42 g/mol
LogP2.13
Rot. Bonds4

About 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2429522) has the molecular formula C17H15N7OS and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2429522
Molecular FormulaC17H15N7OS
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C17H15N7OS/c1-11-7-8-15(12(2)9-11)24-17(19-20-22-24)26-10-23-16(25)13-5-3-4-6-14(13)18-21-23/h3-9H,10H2,1-2H3
InChIKeyGGGABHNGOJPZKD-UHFFFAOYSA-N
XLogP2.13
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2429522) is 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GGGABHNGOJPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7OS/c1-11-7-8-15(12(2)9-11)24-17(19-20-22-24)26-10-23-16(25)13-5-3-4-6-14(13)18-21-23/h3-9H,10H2,1-2H3.
What are the key properties of 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 365.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2429522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).