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

C15H11N7OS — CID 4061082

IUPAC3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H11N7OS/c23-14-12-8-4-5-9-13(12)16-19-21(14)10-24-15-17-18-20-22(15)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyWFIAPJJEGLJNHE-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.52
Rot. Bonds4

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

3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4061082) has the molecular formula C15H11N7OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID4061082
Molecular FormulaC15H11N7OS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H11N7OS/c23-14-12-8-4-5-9-13(12)16-19-21(14)10-24-15-17-18-20-22(15)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyWFIAPJJEGLJNHE-UHFFFAOYSA-N
XLogP1.52
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
4-phenyltetrazolo[1,5-a]quinazolin-5(4H)-one
CID 650278
4-(o-tolyl)tetrazolo[1,5-a]quinazolin-5(4H)-one
CID 654449
3-(4-Ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1042363
3-[[1-(3-Methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2084553
3-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[[[1-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]methyl]-1,2,3-benzotriazin-4-one
CID 2429522
3-[[5-(4-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2523101
2-(((1-phenyl-1H-tetrazol-5-yl)thio)methyl)quinazolin-4(3H)-one
CID 135433297
Tetrazolo(1,5-a)quinazolin-5(4H)-one, 4-methyl-
CID 185937
5H-1,3,4-Thiadiazolo(2,3-b)quinazolin-5-one, 2,3-dihydro-2-imino-3-phenyl-
CID 3066724

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 4061082) is 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1.
What is the InChIKey of 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is WFIAPJJEGLJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7OS/c23-14-12-8-4-5-9-13(12)16-19-21(14)10-24-15-17-18-20-22(15)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 337.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4061082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).