3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole

C12H12N6S2 — CID 174390174

IUPAC3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole
SMILESS=c1[nH]c2ccccc2s1.c1cn[nH]c1.c1nc[nH]n1
InChIInChI=1S/C7H5NS2.C3H4N2.C2H3N3/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-5-3-1;1-3-2-5-4-1/h1-4H,(H,8,9);1-3H,(H,4,5);1-2H,(H,3,4,5)
InChIKeyDQGAKWLRBOHUDP-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.17
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole

3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole (PubChem CID 174390174) has the molecular formula C12H12N6S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole
PubChem CID174390174
Molecular FormulaC12H12N6S2
Molecular Weight304.40 g/mol
Exact Mass304.06
IUPAC Name3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole
SMILESS=c1[nH]c2ccccc2s1.c1cn[nH]c1.c1nc[nH]n1
InChIInChI=1S/C7H5NS2.C3H4N2.C2H3N3/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-5-3-1;1-3-2-5-4-1/h1-4H,(H,8,9);1-3H,(H,4,5);1-2H,(H,3,4,5)
InChIKeyDQGAKWLRBOHUDP-UHFFFAOYSA-N
XLogP3.17
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole (CID 174390174) is 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole is S=c1[nH]c2ccccc2s1.c1cn[nH]c1.c1nc[nH]n1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole?
The InChIKey is DQGAKWLRBOHUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C3H4N2.C2H3N3/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-5-3-1;1-3-2-5-4-1/h1-4H,(H,8,9);1-3H,(H,4,5);1-2H,(H,3,4,5).
What are the key properties of 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole?
3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole has a molecular weight of 304.40 g/mol, XLogP of 3.17, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;1H-pyrazole;1H-1,2,4-triazole is sourced from PubChem (CID 174390174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).