2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide

C16H14BrN5OS — CID 7589299

IUPAC2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C16H14BrN5OS/c1-24-14-4-2-3-13(9-14)18-15(23)10-22-20-16(19-21-22)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,23)
InChIKeyDMKCMZQAKSQCQT-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.46
Rot. Bonds5

About 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 7589299) has the molecular formula C16H14BrN5OS and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID7589299
Molecular FormulaC16H14BrN5OS
Molecular Weight404.29 g/mol
Exact Mass403.01
IUPAC Name2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C16H14BrN5OS/c1-24-14-4-2-3-13(9-14)18-15(23)10-22-20-16(19-21-22)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,23)
InChIKeyDMKCMZQAKSQCQT-UHFFFAOYSA-N
XLogP3.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 26676812
3-[[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]amino]-N-ethylbenzamide
CID 26625766
N-(3-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 856053
N-(4-bromophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 7491173
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-phenylacetamide
CID 860418
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-(3-hydroxyphenyl)acetamide
CID 860865
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7713296
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 55608809
2-[5-(4-aminophenyl)tetrazol-2-yl]-N-(3-chlorophenyl)acetamide
CID 1463687
N-(3-bromo-4-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634201
2-[5-(4-bromophenyl)tetrazol-2-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7589128
methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate
CID 859178

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 7589299) is 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)c1.
What is the InChIKey of 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is DMKCMZQAKSQCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5OS/c1-24-14-4-2-3-13(9-14)18-15(23)10-22-20-16(19-21-22)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,23).
What are the key properties of 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 404.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 7589299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).