[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide

C22H21ClIN5O2 — CID 138402661

IUPAC[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide
SMILESCN(C)c1ccc(C2=NN(c3ccc(Cl)cc3)N(C(=O)c3ccccc3O)N2)cc1.I
InChIInChI=1S/C22H20ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14,29H,1-2H3,(H,24,25);1H
InChIKeyNGENVDVHWZGHEZ-UHFFFAOYSA-N
MW549.80 g/mol
LogP4.47
Rot. Bonds4

About [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide

[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide (PubChem CID 138402661) has the molecular formula C22H21ClIN5O2 and a molecular weight of 549.80 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide
PubChem CID138402661
Molecular FormulaC22H21ClIN5O2
Molecular Weight549.80 g/mol
Exact Mass549.04
IUPAC Name[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide
SMILESCN(C)c1ccc(C2=NN(c3ccc(Cl)cc3)N(C(=O)c3ccccc3O)N2)cc1.I
InChIInChI=1S/C22H20ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14,29H,1-2H3,(H,24,25);1H
InChIKeyNGENVDVHWZGHEZ-UHFFFAOYSA-N
XLogP4.47
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.80
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide?
The IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide (CID 138402661) is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide.
What is the SMILES notation for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide?
The canonical SMILES for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide is CN(C)c1ccc(C2=NN(c3ccc(Cl)cc3)N(C(=O)c3ccccc3O)N2)cc1.I.
What is the InChIKey of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide?
The InChIKey is NGENVDVHWZGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14,29H,1-2H3,(H,24,25);1H.
What are the key properties of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide?
[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide has a molecular weight of 549.80 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-1H-tetrazol-2-yl]-(2-hydroxyphenyl)methanone;hydroiodide is sourced from PubChem (CID 138402661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).