5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine

C20H12ClN7S — CID 3504805

IUPAC5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine
SMILESClc1ccc(-n2nnnc2-c2cnc(-c3ccccn3)nc2-c2cccs2)cc1
InChIInChI=1S/C20H12ClN7S/c21-13-6-8-14(9-7-13)28-20(25-26-27-28)15-12-23-19(16-4-1-2-10-22-16)24-18(15)17-5-3-11-29-17/h1-12H
InChIKeyJGJORFRWUOJXAS-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.56
Rot. Bonds4

About 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine

5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine (PubChem CID 3504805) has the molecular formula C20H12ClN7S and a molecular weight of 417.89 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine
PubChem CID3504805
Molecular FormulaC20H12ClN7S
Molecular Weight417.89 g/mol
Exact Mass417.06
IUPAC Name5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine
SMILESClc1ccc(-n2nnnc2-c2cnc(-c3ccccn3)nc2-c2cccs2)cc1
InChIInChI=1S/C20H12ClN7S/c21-13-6-8-14(9-7-13)28-20(25-26-27-28)15-12-23-19(16-4-1-2-10-22-16)24-18(15)17-5-3-11-29-17/h1-12H
InChIKeyJGJORFRWUOJXAS-UHFFFAOYSA-N
XLogP4.56
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine?
The IUPAC name of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine (CID 3504805) is 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine.
What is the SMILES notation for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine?
The canonical SMILES for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine is Clc1ccc(-n2nnnc2-c2cnc(-c3ccccn3)nc2-c2cccs2)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine?
The InChIKey is JGJORFRWUOJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN7S/c21-13-6-8-14(9-7-13)28-20(25-26-27-28)15-12-23-19(16-4-1-2-10-22-16)24-18(15)17-5-3-11-29-17/h1-12H.
What are the key properties of 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine?
5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine has a molecular weight of 417.89 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)tetrazol-5-yl]-2-pyridin-2-yl-4-thiophen-2-ylpyrimidine is sourced from PubChem (CID 3504805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).