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

C16H13N7OS — CID 2084553

IUPAC3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C16H13N7OS/c1-11-5-4-6-12(9-11)23-16(18-19-21-23)25-10-22-15(24)13-7-2-3-8-14(13)17-20-22/h2-9H,10H2,1H3
InChIKeyRIZBYXBUUCLSGD-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.83
Rot. Bonds4

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

3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2084553) has the molecular formula C16H13N7OS and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2084553
Molecular FormulaC16H13N7OS
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C16H13N7OS/c1-11-5-4-6-12(9-11)23-16(18-19-21-23)25-10-22-15(24)13-7-2-3-8-14(13)17-20-22/h2-9H,10H2,1H3
InChIKeyRIZBYXBUUCLSGD-UHFFFAOYSA-N
XLogP1.83
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
3-(4-Ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1042363
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
N-[(4-methylphenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 2462594
2-[(1-Phenyltetrazol-5-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1353956
3-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
CID 4061082
3-[[1-(4-Methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 8932998
N-propyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]benzamide
CID 9503127
2-[[2-[1-(1-Naphthyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 5275081

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2084553) is 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1cccc(-n2nnnc2SCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is RIZBYXBUUCLSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7OS/c1-11-5-4-6-12(9-11)23-16(18-19-21-23)25-10-22-15(24)13-7-2-3-8-14(13)17-20-22/h2-9H,10H2,1H3.
What are the key properties of 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 351.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2084553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).