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

C11H14ClN5O — CID 68718002

IUPAC4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(C)(C)Cl)ncnc1-n1cncn1
InChIInChI=1S/C11H14ClN5O/c1-8-9(17-7-13-5-16-17)14-6-15-10(8)18-4-11(2,3)12/h5-7H,4H2,1-3H3
InChIKeyHFLLJGFSNPXQRX-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.76
Rot. Bonds4

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

4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 68718002) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID68718002
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC Name4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCC(C)(C)Cl)ncnc1-n1cncn1
InChIInChI=1S/C11H14ClN5O/c1-8-9(17-7-13-5-16-17)14-6-15-10(8)18-4-11(2,3)12/h5-7H,4H2,1-3H3
InChIKeyHFLLJGFSNPXQRX-UHFFFAOYSA-N
XLogP1.76
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine (CID 68718002) is 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine is Cc1c(OCC(C)(C)Cl)ncnc1-n1cncn1.
What is the InChIKey of 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is HFLLJGFSNPXQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O/c1-8-9(17-7-13-5-16-17)14-6-15-10(8)18-4-11(2,3)12/h5-7H,4H2,1-3H3.
What are the key properties of 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 267.72 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2-methylpropoxy)-5-methyl-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 68718002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).