1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole

C9H10BrClN4S — CID 106042444

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1CCc1ccc(Br)s1
InChIInChI=1S/C9H10BrClN4S/c1-6(11)9-12-13-14-15(9)5-4-7-2-3-8(10)16-7/h2-3,6H,4-5H2,1H3
InChIKeyPEMWTUUOBPVMSW-UHFFFAOYSA-N
MW321.63 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole

1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole (PubChem CID 106042444) has the molecular formula C9H10BrClN4S and a molecular weight of 321.63 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole
PubChem CID106042444
Molecular FormulaC9H10BrClN4S
Molecular Weight321.63 g/mol
Exact Mass319.95
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1CCc1ccc(Br)s1
InChIInChI=1S/C9H10BrClN4S/c1-6(11)9-12-13-14-15(9)5-4-7-2-3-8(10)16-7/h2-3,6H,4-5H2,1H3
InChIKeyPEMWTUUOBPVMSW-UHFFFAOYSA-N
XLogP3.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 106038122
1-[1-[2-(5-chlorothiophen-2-yl)ethyl]tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 106043176
5-(1-chloroethyl)-1-hexyltetrazole
CID 103084541
5-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]tetrazole
CID 103084567
5-(1-chloroethyl)-1-(3-ethoxypropyl)tetrazole
CID 103084402
2-[2-(5-bromothiophen-2-yl)ethyl]-4H-1,2,4-triazol-3-one
CID 175972812
N-[2-(5-bromothiophen-2-yl)ethyl]-1-(1-methylimidazol-2-yl)ethanamine
CID 103913849
2-bromo-5-(4-bromopentyl)thiophene
CID 64507800
2-bromo-5-(3-chloro-2-methylpropyl)thiophene
CID 66036533
5-(5-bromothiophen-2-yl)pentane-2,3-diol
CID 83935049
1-[(5-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)-4,6-difluorobenzimidazole
CID 115509554
1-[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]-N-ethylethanamine
CID 103085817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole (CID 106042444) is 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole is CC(Cl)c1nnnn1CCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole?
The InChIKey is PEMWTUUOBPVMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4S/c1-6(11)9-12-13-14-15(9)5-4-7-2-3-8(10)16-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole?
1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole has a molecular weight of 321.63 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-5-(1-chloroethyl)tetrazole is sourced from PubChem (CID 106042444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).