2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

C14H16N7O2S+ — CID 53294777

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)[n+]1cc(NC(=O)CSc2nnnn2-c2ccccc2)on1
InChIInChI=1S/C14H15N7O2S/c1-10(2)20-8-13(23-19-20)15-12(22)9-24-14-16-17-18-21(14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3/p+1
InChIKeyMOCZVTSRWJVASC-UHFFFAOYSA-O
MW346.40 g/mol
LogP1.25
Rot. Bonds6

About 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294777) has the molecular formula C14H16N7O2S+ and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294777
Molecular FormulaC14H16N7O2S+
Molecular Weight346.40 g/mol
Exact Mass346.11
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCC(C)[n+]1cc(NC(=O)CSc2nnnn2-c2ccccc2)on1
InChIInChI=1S/C14H15N7O2S/c1-10(2)20-8-13(23-19-20)15-12(22)9-24-14-16-17-18-21(14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3/p+1
InChIKeyMOCZVTSRWJVASC-UHFFFAOYSA-O
XLogP1.25
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53277299
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757116
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
2-(1-phenyltetrazol-5-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 578136
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894
2-[(4E)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294623
N-(2,6-difluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 705223
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 18076417
N-(1-naphthalen-1-ylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46797235
N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 17325014

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (CID 53294777) is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is CC(C)[n+]1cc(NC(=O)CSc2nnnn2-c2ccccc2)on1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is MOCZVTSRWJVASC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N7O2S/c1-10(2)20-8-13(23-19-20)15-12(22)9-24-14-16-17-18-21(14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3/p+1.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 346.40 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).