2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine

C14H11Cl2N5 — CID 30032648

IUPAC2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)nc2Cl)n1
InChIInChI=1S/C14H11Cl2N5/c1-8-7-9(2)18-14(17-8)21-13(16)19-12(20-21)10-3-5-11(15)6-4-10/h3-7H,1-2H3
InChIKeyREUHUPOLUFJGPX-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.65
Rot. Bonds2

About 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine

2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine (PubChem CID 30032648) has the molecular formula C14H11Cl2N5 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine
PubChem CID30032648
Molecular FormulaC14H11Cl2N5
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)nc2Cl)n1
InChIInChI=1S/C14H11Cl2N5/c1-8-7-9(2)18-14(17-8)21-13(16)19-12(20-21)10-3-5-11(15)6-4-10/h3-7H,1-2H3
InChIKeyREUHUPOLUFJGPX-UHFFFAOYSA-N
XLogP3.65
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine (CID 30032648) is 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)nc2Cl)n1.
What is the InChIKey of 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is REUHUPOLUFJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5/c1-8-7-9(2)18-14(17-8)21-13(16)19-12(20-21)10-3-5-11(15)6-4-10/h3-7H,1-2H3.
What are the key properties of 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine?
2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 320.18 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 30032648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).