4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione

C8H5N3S2 — CID 173175416

IUPAC4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione
SMILESS=C1C=CC(c2cn[nH]n2)=CC1=S
InChIInChI=1S/C8H5N3S2/c12-7-2-1-5(3-8(7)13)6-4-9-11-10-6/h1-4H,(H,9,10,11)
InChIKeyMPASNZWENDPMPK-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.50
Rot. Bonds1

About 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione

4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione (PubChem CID 173175416) has the molecular formula C8H5N3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione
PubChem CID173175416
Molecular FormulaC8H5N3S2
Molecular Weight207.28 g/mol
Exact Mass206.99
IUPAC Name4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione
SMILESS=C1C=CC(c2cn[nH]n2)=CC1=S
InChIInChI=1S/C8H5N3S2/c12-7-2-1-5(3-8(7)13)6-4-9-11-10-6/h1-4H,(H,9,10,11)
InChIKeyMPASNZWENDPMPK-UHFFFAOYSA-N
XLogP1.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione?
The IUPAC name of 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione (CID 173175416) is 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione.
What is the SMILES notation for 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione?
The canonical SMILES for 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione is S=C1C=CC(c2cn[nH]n2)=CC1=S.
What is the InChIKey of 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione?
The InChIKey is MPASNZWENDPMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S2/c12-7-2-1-5(3-8(7)13)6-4-9-11-10-6/h1-4H,(H,9,10,11).
What are the key properties of 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione?
4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione has a molecular weight of 207.28 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)cyclohexa-3,5-diene-1,2-dithione is sourced from PubChem (CID 173175416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).