3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine

C14H11N7S2 — CID 10193506

IUPAC3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine
SMILESCc1cc(Nc2cnnc(Sc3ccc4ncsc4c3)n2)n[nH]1
InChIInChI=1S/C14H11N7S2/c1-8-4-12(20-19-8)17-13-6-16-21-14(18-13)23-9-2-3-10-11(5-9)22-7-15-10/h2-7H,1H3,(H2,17,18,19,20,21)
InChIKeyRDFZVUDXOJYSPY-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.41
Rot. Bonds4

About 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine

3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine (PubChem CID 10193506) has the molecular formula C14H11N7S2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine
PubChem CID10193506
Molecular FormulaC14H11N7S2
Molecular Weight341.43 g/mol
Exact Mass341.05
IUPAC Name3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine
SMILESCc1cc(Nc2cnnc(Sc3ccc4ncsc4c3)n2)n[nH]1
InChIInChI=1S/C14H11N7S2/c1-8-4-12(20-19-8)17-13-6-16-21-14(18-13)23-9-2-3-10-11(5-9)22-7-15-10/h2-7H,1H3,(H2,17,18,19,20,21)
InChIKeyRDFZVUDXOJYSPY-UHFFFAOYSA-N
XLogP3.41
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine (CID 10193506) is 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine is Cc1cc(Nc2cnnc(Sc3ccc4ncsc4c3)n2)n[nH]1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine?
The InChIKey is RDFZVUDXOJYSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7S2/c1-8-4-12(20-19-8)17-13-6-16-21-14(18-13)23-9-2-3-10-11(5-9)22-7-15-10/h2-7H,1H3,(H2,17,18,19,20,21).
What are the key properties of 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine?
3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine has a molecular weight of 341.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylsulfanyl)-N-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 10193506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).