N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C11H12BrN5OS — CID 853955

IUPACN-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2nnnn2C)ccc1Br
InChIInChI=1S/C11H12BrN5OS/c1-7-5-8(3-4-9(7)12)13-10(18)6-19-11-14-15-16-17(11)2/h3-5H,6H2,1-2H3,(H,13,18)
InChIKeyYXZMIUMESXVAPR-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.01
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 853955) has the molecular formula C11H12BrN5OS and a molecular weight of 342.22 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID853955
Molecular FormulaC11H12BrN5OS
Molecular Weight342.22 g/mol
Exact Mass340.99
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2nnnn2C)ccc1Br
InChIInChI=1S/C11H12BrN5OS/c1-7-5-8(3-4-9(7)12)13-10(18)6-19-11-14-15-16-17(11)2/h3-5H,6H2,1-2H3,(H,13,18)
InChIKeyYXZMIUMESXVAPR-UHFFFAOYSA-N
XLogP2.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 578286
N-(4-bromophenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 980277
N-(2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2368202
N-(2,6-dibromo-4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4879533
N-(4-Bromophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593620
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N-p-tolyl-acetamide
CID 653151
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4531636
N-(2,4-dibromophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355094
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N-m-tolyl-acetamide
CID 3212944
2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-N-m-tolyl-acetamide
CID 3228978
2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 582166
N-[4-Bromo-2-(trifluoromethyl)phenyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 582347

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 853955) is N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cc1cc(NC(=O)CSc2nnnn2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is YXZMIUMESXVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5OS/c1-7-5-8(3-4-9(7)12)13-10(18)6-19-11-14-15-16-17(11)2/h3-5H,6H2,1-2H3,(H,13,18).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 342.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 853955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).