5-(4-chlorobutyl)-1-trityltetrazole

C24H23ClN4 — CID 15342786

IUPAC5-(4-chlorobutyl)-1-trityltetrazole
SMILESClCCCCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23ClN4/c25-19-11-10-18-23-26-27-28-29(23)24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2
InChIKeyTWWTUKGPGHJJKI-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.07
Rot. Bonds8

About 5-(4-chlorobutyl)-1-trityltetrazole

5-(4-chlorobutyl)-1-trityltetrazole (PubChem CID 15342786) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-1-trityltetrazole.

Molecular Properties

Compound Name5-(4-chlorobutyl)-1-trityltetrazole
PubChem CID15342786
Molecular FormulaC24H23ClN4
Molecular Weight402.93 g/mol
Exact Mass402.16
IUPAC Name5-(4-chlorobutyl)-1-trityltetrazole
SMILESClCCCCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23ClN4/c25-19-11-10-18-23-26-27-28-29(23)24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2
InChIKeyTWWTUKGPGHJJKI-UHFFFAOYSA-N
XLogP5.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-1-trityltetrazole?
The IUPAC name of 5-(4-chlorobutyl)-1-trityltetrazole (CID 15342786) is 5-(4-chlorobutyl)-1-trityltetrazole.
What is the SMILES notation for 5-(4-chlorobutyl)-1-trityltetrazole?
The canonical SMILES for 5-(4-chlorobutyl)-1-trityltetrazole is ClCCCCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(4-chlorobutyl)-1-trityltetrazole?
The InChIKey is TWWTUKGPGHJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4/c25-19-11-10-18-23-26-27-28-29(23)24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2.
What are the key properties of 5-(4-chlorobutyl)-1-trityltetrazole?
5-(4-chlorobutyl)-1-trityltetrazole has a molecular weight of 402.93 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-1-trityltetrazole is sourced from PubChem (CID 15342786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).