2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide

C13H16BrN5OS — CID 5022235

IUPAC2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5OS/c1-3-18(4-2)12(20)9-21-13-15-16-17-19(13)11-7-5-10(14)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyNDLSIUKHPGKHOO-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 5022235) has the molecular formula C13H16BrN5OS and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
PubChem CID5022235
Molecular FormulaC13H16BrN5OS
Molecular Weight370.28 g/mol
Exact Mass369.03
IUPAC Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5OS/c1-3-18(4-2)12(20)9-21-13-15-16-17-19(13)11-7-5-10(14)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyNDLSIUKHPGKHOO-UHFFFAOYSA-N
XLogP2.39
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 858457
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
CID 3931597
N,N-dibutyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793085
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9073543
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 78761371
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 2610496
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4011653
N-ethyl-N-(4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684606
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
N-(cyclopropylmethyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 2108077

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide (CID 5022235) is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnnn1-c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is NDLSIUKHPGKHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5OS/c1-3-18(4-2)12(20)9-21-13-15-16-17-19(13)11-7-5-10(14)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 370.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 5022235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).