6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine

C16H15N7S — CID 142765443

IUPAC6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine
SMILESCc1cc(C)n(-c2nnc3ncc(SCc4ccccc4)n3n2)n1
InChIInChI=1S/C16H15N7S/c1-11-8-12(2)22(20-11)16-19-18-15-17-9-14(23(15)21-16)24-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyRIJKIKDJFQETQM-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.61
Rot. Bonds4

About 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine

6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine (PubChem CID 142765443) has the molecular formula C16H15N7S and a molecular weight of 337.41 g/mol. Its IUPAC name is 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine.

Molecular Properties

Compound Name6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine
PubChem CID142765443
Molecular FormulaC16H15N7S
Molecular Weight337.41 g/mol
Exact Mass337.11
IUPAC Name6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine
SMILESCc1cc(C)n(-c2nnc3ncc(SCc4ccccc4)n3n2)n1
InChIInChI=1S/C16H15N7S/c1-11-8-12(2)22(20-11)16-19-18-15-17-9-14(23(15)21-16)24-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKeyRIJKIKDJFQETQM-UHFFFAOYSA-N
XLogP2.61
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine?
The IUPAC name of 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine (CID 142765443) is 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine.
What is the SMILES notation for 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine?
The canonical SMILES for 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine is Cc1cc(C)n(-c2nnc3ncc(SCc4ccccc4)n3n2)n1.
What is the InChIKey of 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine?
The InChIKey is RIJKIKDJFQETQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7S/c1-11-8-12(2)22(20-11)16-19-18-15-17-9-14(23(15)21-16)24-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine?
6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine has a molecular weight of 337.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3-(3,5-dimethylpyrazol-1-yl)imidazo[1,2-b][1,2,4,5]tetrazine is sourced from PubChem (CID 142765443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).