2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone

C19H19ClN4O2 — CID 3166734

IUPAC2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone
SMILESCCCCOc1ccc(-c2nnn(CC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H19ClN4O2/c1-2-3-12-26-17-10-6-15(7-11-17)19-21-23-24(22-19)13-18(25)14-4-8-16(20)9-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyGHCDPXGZRJTVEC-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.06
Rot. Bonds8

About 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone

2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 3166734) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone
PubChem CID3166734
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone
SMILESCCCCOc1ccc(-c2nnn(CC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H19ClN4O2/c1-2-3-12-26-17-10-6-15(7-11-17)19-21-23-24(22-19)13-18(25)14-4-8-16(20)9-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyGHCDPXGZRJTVEC-UHFFFAOYSA-N
XLogP4.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone (CID 3166734) is 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone is CCCCOc1ccc(-c2nnn(CC(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is GHCDPXGZRJTVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-2-3-12-26-17-10-6-15(7-11-17)19-21-23-24(22-19)13-18(25)14-4-8-16(20)9-5-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone?
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 370.84 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 3166734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).