3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C15H11BrN6S — CID 658776

IUPAC3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESBrc1c(CSc2nncn2-c2ccccc2)nc2ncccn12
InChIInChI=1S/C15H11BrN6S/c16-13-12(19-14-17-7-4-8-21(13)14)9-23-15-20-18-10-22(15)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyUWZTZMACYCZQHN-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.36
Rot. Bonds4

About 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 658776) has the molecular formula C15H11BrN6S and a molecular weight of 387.27 g/mol. Its IUPAC name is 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID658776
Molecular FormulaC15H11BrN6S
Molecular Weight387.27 g/mol
Exact Mass385.99
IUPAC Name3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESBrc1c(CSc2nncn2-c2ccccc2)nc2ncccn12
InChIInChI=1S/C15H11BrN6S/c16-13-12(19-14-17-7-4-8-21(13)14)9-23-15-20-18-10-22(15)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyUWZTZMACYCZQHN-UHFFFAOYSA-N
XLogP3.36
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]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 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 658776) is 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is Brc1c(CSc2nncn2-c2ccccc2)nc2ncccn12.
What is the InChIKey of 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is UWZTZMACYCZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN6S/c16-13-12(19-14-17-7-4-8-21(13)14)9-23-15-20-18-10-22(15)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 387.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 658776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).