2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C21H18BrN5OS — CID 4031068

IUPAC2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Br)cc1)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C21H18BrN5OS/c22-14-9-11-15(12-10-14)27-21(23-24-25-27)29-13-20(28)26-18-7-3-1-5-16(18)17-6-2-4-8-19(17)26/h1,3,5,7,9-12H,2,4,6,8,13H2
InChIKeyBSYMJQLNYIERCQ-UHFFFAOYSA-N
MW468.38 g/mol
LogP4.69
Rot. Bonds4

About 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 4031068) has the molecular formula C21H18BrN5OS and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID4031068
Molecular FormulaC21H18BrN5OS
Molecular Weight468.38 g/mol
Exact Mass467.04
IUPAC Name2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Br)cc1)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C21H18BrN5OS/c22-14-9-11-15(12-10-14)27-21(23-24-25-27)29-13-20(28)26-18-7-3-1-5-16(18)17-6-2-4-8-19(17)26/h1,3,5,7,9-12H,2,4,6,8,13H2
InChIKeyBSYMJQLNYIERCQ-UHFFFAOYSA-N
XLogP4.69
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone with MolForge

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Related Compounds

1-carbazol-9-yl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3550030
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
2-(1-methyltetrazol-5-yl)sulfanyl-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
CID 2995946
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 5022235
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4274871
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-cyclohexyl-N-methylacetamide
CID 3931597
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
CID 3467267
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 3570863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 4031068) is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is O=C(CSc1nnnn1-c1ccc(Br)cc1)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is BSYMJQLNYIERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5OS/c22-14-9-11-15(12-10-14)27-21(23-24-25-27)29-13-20(28)26-18-7-3-1-5-16(18)17-6-2-4-8-19(17)26/h1,3,5,7,9-12H,2,4,6,8,13H2.
What are the key properties of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 468.38 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 4031068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).