5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole

C9H11ClN4S — CID 106005514

IUPAC5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole
SMILESCCc1ccc(Cn2nnnc2CCl)s1
InChIInChI=1S/C9H11ClN4S/c1-2-7-3-4-8(15-7)6-14-9(5-10)11-12-13-14/h3-4H,2,5-6H2,1H3
InChIKeyWIFIZKRXTBGZMI-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.08
Rot. Bonds4

About 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole

5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole (PubChem CID 106005514) has the molecular formula C9H11ClN4S and a molecular weight of 242.73 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole
PubChem CID106005514
Molecular FormulaC9H11ClN4S
Molecular Weight242.73 g/mol
Exact Mass242.04
IUPAC Name5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole
SMILESCCc1ccc(Cn2nnnc2CCl)s1
InChIInChI=1S/C9H11ClN4S/c1-2-7-3-4-8(15-7)6-14-9(5-10)11-12-13-14/h3-4H,2,5-6H2,1H3
InChIKeyWIFIZKRXTBGZMI-UHFFFAOYSA-N
XLogP2.08
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole?
The IUPAC name of 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole (CID 106005514) is 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole.
What is the SMILES notation for 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole?
The canonical SMILES for 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole is CCc1ccc(Cn2nnnc2CCl)s1.
What is the InChIKey of 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole?
The InChIKey is WIFIZKRXTBGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-2-7-3-4-8(15-7)6-14-9(5-10)11-12-13-14/h3-4H,2,5-6H2,1H3.
What are the key properties of 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole?
5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole has a molecular weight of 242.73 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]tetrazole is sourced from PubChem (CID 106005514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).