2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C16H12N6S — CID 2998080

IUPAC2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESc1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1
InChIInChI=1S/C16H12N6S/c1-2-5-12(6-3-1)14-9-18-21-16(20-14)23-11-13-10-22-8-4-7-17-15(22)19-13/h1-10H,11H2
InChIKeyWNGQDDDRDDDZLY-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.87
Rot. Bonds4

About 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 2998080) has the molecular formula C16H12N6S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID2998080
Molecular FormulaC16H12N6S
Molecular Weight320.38 g/mol
Exact Mass320.08
IUPAC Name2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESc1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1
InChIInChI=1S/C16H12N6S/c1-2-5-12(6-3-1)14-9-18-21-16(20-14)23-11-13-10-22-8-4-7-17-15(22)19-13/h1-10H,11H2
InChIKeyWNGQDDDRDDDZLY-UHFFFAOYSA-N
XLogP2.87
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 2998080) is 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is c1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1.
What is the InChIKey of 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is WNGQDDDRDDDZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S/c1-2-5-12(6-3-1)14-9-18-21-16(20-14)23-11-13-10-22-8-4-7-17-15(22)19-13/h1-10H,11H2.
What are the key properties of 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 320.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 2998080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).