1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide

C10H7N7S — CID 103205053

IUPAC1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2nnc3ccccc3n2)n1
InChIInChI=1S/C10H7N7S/c11-8(18)9-12-5-17(16-9)10-13-6-3-1-2-4-7(6)14-15-10/h1-5H,(H2,11,18)
InChIKeyCZDPDOBPFDIPQC-UHFFFAOYSA-N
MW257.28 g/mol
LogP0.24
Rot. Bonds2

About 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide

1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 103205053) has the molecular formula C10H7N7S and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID103205053
Molecular FormulaC10H7N7S
Molecular Weight257.28 g/mol
Exact Mass257.05
IUPAC Name1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(-c2nnc3ccccc3n2)n1
InChIInChI=1S/C10H7N7S/c11-8(18)9-12-5-17(16-9)10-13-6-3-1-2-4-7(6)14-15-10/h1-5H,(H2,11,18)
InChIKeyCZDPDOBPFDIPQC-UHFFFAOYSA-N
XLogP0.24
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 50.24
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 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide (CID 103205053) is 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(-c2nnc3ccccc3n2)n1.
What is the InChIKey of 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is CZDPDOBPFDIPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7S/c11-8(18)9-12-5-17(16-9)10-13-6-3-1-2-4-7(6)14-15-10/h1-5H,(H2,11,18).
What are the key properties of 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide?
1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 257.28 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-benzotriazin-3-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 103205053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).