2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C11H10BrClN4 — CID 134400681

IUPAC2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1cccc(N2CCCn3nc(Br)nc32)c1
InChIInChI=1S/C11H10BrClN4/c12-10-14-11-16(5-2-6-17(11)15-10)9-4-1-3-8(13)7-9/h1,3-4,7H,2,5-6H2
InChIKeyDCWNCHZLJQPZFP-UHFFFAOYSA-N
MW313.59 g/mol
LogP3.24
Rot. Bonds1

About 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 134400681) has the molecular formula C11H10BrClN4 and a molecular weight of 313.59 g/mol. Its IUPAC name is 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID134400681
Molecular FormulaC11H10BrClN4
Molecular Weight313.59 g/mol
Exact Mass311.98
IUPAC Name2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1cccc(N2CCCn3nc(Br)nc32)c1
InChIInChI=1S/C11H10BrClN4/c12-10-14-11-16(5-2-6-17(11)15-10)9-4-1-3-8(13)7-9/h1,3-4,7H,2,5-6H2
InChIKeyDCWNCHZLJQPZFP-UHFFFAOYSA-N
XLogP3.24
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.59
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 134400681) is 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1cccc(N2CCCn3nc(Br)nc32)c1.
What is the InChIKey of 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DCWNCHZLJQPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4/c12-10-14-11-16(5-2-6-17(11)15-10)9-4-1-3-8(13)7-9/h1,3-4,7H,2,5-6H2.
What are the key properties of 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 313.59 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134400681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).