5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione

C9H12N6S — CID 12869156

IUPAC5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2nccnc2N)nn(C)c1=S
InChIInChI=1S/C9H12N6S/c1-3-15-8(13-14(2)9(15)16)6-7(10)12-5-4-11-6/h4-5H,3H2,1-2H3,(H2,10,12)
InChIKeyBARIJADNDOVKNZ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.01
Rot. Bonds2

About 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione

5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione (PubChem CID 12869156) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione
PubChem CID12869156
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2nccnc2N)nn(C)c1=S
InChIInChI=1S/C9H12N6S/c1-3-15-8(13-14(2)9(15)16)6-7(10)12-5-4-11-6/h4-5H,3H2,1-2H3,(H2,10,12)
InChIKeyBARIJADNDOVKNZ-UHFFFAOYSA-N
XLogP1.01
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione (CID 12869156) is 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione is CCn1c(-c2nccnc2N)nn(C)c1=S.
What is the InChIKey of 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione?
The InChIKey is BARIJADNDOVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S/c1-3-15-8(13-14(2)9(15)16)6-7(10)12-5-4-11-6/h4-5H,3H2,1-2H3,(H2,10,12).
What are the key properties of 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione?
5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione has a molecular weight of 236.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopyrazin-2-yl)-4-ethyl-2-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 12869156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).