4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium

C43H36Cl2N12OP+ — CID 87888129

IUPAC4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium
SMILESCC(Oc1nnc(-c2ccncc2)n1C)c1nnn(-c2cccc(Cl)c2)n1.Clc1cccc(-n2nnc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C26H21ClN4P.C17H15ClN8O/c27-21-11-10-12-22(19-21)31-29-26(28-30-31)20-32(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;1-11(15-20-24-26(23-15)14-5-3-4-13(18)10-14)27-17-22-21-16(25(17)2)12-6-8-19-9-7-12/h1-19H,20H2;3-11H,1-2H3/q+1;
InChIKeyZYRZWSZNSMZWLT-UHFFFAOYSA-N
MW838.72 g/mol
LogP7.46
Rot. Bonds11

About 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium

4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium (PubChem CID 87888129) has the molecular formula C43H36Cl2N12OP+ and a molecular weight of 838.72 g/mol. Its IUPAC name is 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium
PubChem CID87888129
Molecular FormulaC43H36Cl2N12OP+
Molecular Weight838.72 g/mol
Exact Mass837.22
IUPAC Name4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium
SMILESCC(Oc1nnc(-c2ccncc2)n1C)c1nnn(-c2cccc(Cl)c2)n1.Clc1cccc(-n2nnc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C26H21ClN4P.C17H15ClN8O/c27-21-11-10-12-22(19-21)31-29-26(28-30-31)20-32(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;1-11(15-20-24-26(23-15)14-5-3-4-13(18)10-14)27-17-22-21-16(25(17)2)12-6-8-19-9-7-12/h1-19H,20H2;3-11H,1-2H3/q+1;
InChIKeyZYRZWSZNSMZWLT-UHFFFAOYSA-N
XLogP7.46
TPSA140.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole
CID 143797429
4-[5-[1-[1-(3-chlorophenyl)pyrazol-4-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 11349529
3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole
CID 58939097
2-[2-(3-chlorophenyl)tetrazol-5-yl]acetaldehyde
CID 87601401
4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 24853276
1-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethyl]-1,3-diazinane
CID 141194236
3-(3-chlorophenyl)-5-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-1,2,4-oxadiazole
CID 91616542
8-[1-[2-(3-iodophenyl)tetrazol-5-yl]ethyl]-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 11598513
N-[1-[1-(3-chlorophenyl)imidazol-4-yl]ethyl]-N-cyclopropyl-4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-amine
CID 174524125
8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 25030834
2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
CID 82285362
1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
CID 68515775

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium?
The IUPAC name of 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium (CID 87888129) is 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium.
What is the SMILES notation for 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium?
The canonical SMILES for 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium is CC(Oc1nnc(-c2ccncc2)n1C)c1nnn(-c2cccc(Cl)c2)n1.Clc1cccc(-n2nnc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium?
The InChIKey is ZYRZWSZNSMZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4P.C17H15ClN8O/c27-21-11-10-12-22(19-21)31-29-26(28-30-31)20-32(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;1-11(15-20-24-26(23-15)14-5-3-4-13(18)10-14)27-17-22-21-16(25(17)2)12-6-8-19-9-7-12/h1-19H,20H2;3-11H,1-2H3/q+1;.
What are the key properties of 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium?
4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium has a molecular weight of 838.72 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]pyridine;[2-(3-chlorophenyl)tetrazol-5-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 87888129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).