7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C10H12Cl2N4 — CID 12671299

IUPAC7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(Cl)Cc1c(C)nc2ncnn2c1Cl
InChIInChI=1S/C10H12Cl2N4/c1-3-7(11)4-8-6(2)15-10-13-5-14-16(10)9(8)12/h5,7H,3-4H2,1-2H3
InChIKeyBRXXJYIQKKKYHC-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.65
Rot. Bonds3

About 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 12671299) has the molecular formula C10H12Cl2N4 and a molecular weight of 259.14 g/mol. Its IUPAC name is 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID12671299
Molecular FormulaC10H12Cl2N4
Molecular Weight259.14 g/mol
Exact Mass258.04
IUPAC Name7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCC(Cl)Cc1c(C)nc2ncnn2c1Cl
InChIInChI=1S/C10H12Cl2N4/c1-3-7(11)4-8-6(2)15-10-13-5-14-16(10)9(8)12/h5,7H,3-4H2,1-2H3
InChIKeyBRXXJYIQKKKYHC-UHFFFAOYSA-N
XLogP2.65
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 12671299) is 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCC(Cl)Cc1c(C)nc2ncnn2c1Cl.
What is the InChIKey of 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BRXXJYIQKKKYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N4/c1-3-7(11)4-8-6(2)15-10-13-5-14-16(10)9(8)12/h5,7H,3-4H2,1-2H3.
What are the key properties of 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 259.14 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2-chlorobutyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 12671299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).