4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine

C10H11Cl2N5O — CID 68718859

IUPAC4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(C)(Cl)Cl)ncnc1-n1cncn1
InChIInChI=1S/C10H11Cl2N5O/c1-7-8(17-6-13-4-16-17)14-5-15-9(7)18-3-10(2,11)12/h4-6H,3H2,1-2H3
InChIKeyZQRXFLBUDGDFMO-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.94
Rot. Bonds4

About 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine

4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 68718859) has the molecular formula C10H11Cl2N5O and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID68718859
Molecular FormulaC10H11Cl2N5O
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(C)(Cl)Cl)ncnc1-n1cncn1
InChIInChI=1S/C10H11Cl2N5O/c1-7-8(17-6-13-4-16-17)14-5-15-9(7)18-3-10(2,11)12/h4-6H,3H2,1-2H3
InChIKeyZQRXFLBUDGDFMO-UHFFFAOYSA-N
XLogP1.94
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine (CID 68718859) is 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine is Cc1c(OCC(C)(Cl)Cl)ncnc1-n1cncn1.
What is the InChIKey of 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is ZQRXFLBUDGDFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N5O/c1-7-8(17-6-13-4-16-17)14-5-15-9(7)18-3-10(2,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 288.14 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichloropropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 68718859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).