4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane

C15H16ClN5 — CID 142387829

IUPAC4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane
SMILESCCC.Clc1ccccc1-n1cnnc1-c1ccncn1
InChIInChI=1S/C12H8ClN5.C3H8/c13-9-3-1-2-4-11(9)18-8-16-17-12(18)10-5-6-14-7-15-10;1-3-2/h1-8H;3H2,1-2H3
InChIKeyJRFZDOFLGKLTQP-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.79
Rot. Bonds2

About 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane

4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane (PubChem CID 142387829) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane
PubChem CID142387829
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane
SMILESCCC.Clc1ccccc1-n1cnnc1-c1ccncn1
InChIInChI=1S/C12H8ClN5.C3H8/c13-9-3-1-2-4-11(9)18-8-16-17-12(18)10-5-6-14-7-15-10;1-3-2/h1-8H;3H2,1-2H3
InChIKeyJRFZDOFLGKLTQP-UHFFFAOYSA-N
XLogP3.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane?
The IUPAC name of 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane (CID 142387829) is 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane?
The canonical SMILES for 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane is CCC.Clc1ccccc1-n1cnnc1-c1ccncn1.
What is the InChIKey of 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane?
The InChIKey is JRFZDOFLGKLTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5.C3H8/c13-9-3-1-2-4-11(9)18-8-16-17-12(18)10-5-6-14-7-15-10;1-3-2/h1-8H;3H2,1-2H3.
What are the key properties of 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane?
4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane has a molecular weight of 301.78 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]pyrimidine;propane is sourced from PubChem (CID 142387829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).