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

C15H12N6S — CID 741790

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESc1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1
InChIInChI=1S/C15H12N6S/c1-2-5-13(6-3-1)21-11-17-19-15(21)22-10-12-9-20-8-4-7-16-14(20)18-12/h1-9,11H,10H2
InChIKeyLVENVUHBIDYWKR-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.60
Rot. Bonds4

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

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 741790) has the molecular formula C15H12N6S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID741790
Molecular FormulaC15H12N6S
Molecular Weight308.37 g/mol
Exact Mass308.08
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESc1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1
InChIInChI=1S/C15H12N6S/c1-2-5-13(6-3-1)21-11-17-19-15(21)22-10-12-9-20-8-4-7-16-14(20)18-12/h1-9,11H,10H2
InChIKeyLVENVUHBIDYWKR-UHFFFAOYSA-N
XLogP2.60
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 741790) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is c1ccc(-n2cnnc2SCc2cn3cccnc3n2)cc1.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is LVENVUHBIDYWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S/c1-2-5-13(6-3-1)21-11-17-19-15(21)22-10-12-9-20-8-4-7-16-14(20)18-12/h1-9,11H,10H2.
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 308.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 741790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).