5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one

C12H9N9OS — CID 941018

IUPAC5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)nc2nn[nH]n12
InChIInChI=1S/C12H9N9OS/c22-10-6-8(13-11-14-16-19-21(10)11)7-23-12-15-17-18-20(12)9-4-2-1-3-5-9/h1-6H,7H2,(H,13,14,19)
InChIKeyHRFOBIFGXNBUCX-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.08
Rot. Bonds4

About 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one

5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one (PubChem CID 941018) has the molecular formula C12H9N9OS and a molecular weight of 327.33 g/mol. Its IUPAC name is 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
PubChem CID941018
Molecular FormulaC12H9N9OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CSc2nnnn2-c2ccccc2)nc2nn[nH]n12
InChIInChI=1S/C12H9N9OS/c22-10-6-8(13-11-14-16-19-21(10)11)7-23-12-15-17-18-20(12)9-4-2-1-3-5-9/h1-6H,7H2,(H,13,14,19)
InChIKeyHRFOBIFGXNBUCX-UHFFFAOYSA-N
XLogP0.08
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
3-phenyl-7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415764
2-(4-methylanilino)-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135420404
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
2-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 972372
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
CID 71343927
7-methyl-2-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 9407685
5-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 115622292
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17160035
2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 8895594
5-[(2-methylphenyl)methylsulfanyl]-1-phenyltetrazole
CID 3638084
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one (CID 941018) is 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one is O=c1cc(CSc2nnnn2-c2ccccc2)nc2nn[nH]n12.
What is the InChIKey of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HRFOBIFGXNBUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N9OS/c22-10-6-8(13-11-14-16-19-21(10)11)7-23-12-15-17-18-20(12)9-4-2-1-3-5-9/h1-6H,7H2,(H,13,14,19).
What are the key properties of 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one?
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 327.33 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1H-tetrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 941018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).