DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE

C14H20N6Na2S2 — CID 126957358

IUPAC—
SMILESC=CCn1c(CCCCc2n[nH]c(=S)n2CC=C)n[nH]c1=S.[Na].[Na]
InChIInChI=1S/C14H20N6S2.2Na/c1-3-9-19-11(15-17-13(19)21)7-5-6-8-12-16-18-14(22)20(12)10-4-2;;/h3-4H,1-2,5-10H2,(H,17,21)(H,18,22);;
InChIKeyUKZIFALASIUQNX-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.37
Rot. Bonds9

About DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE

DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE (PubChem CID 126957358) has the molecular formula C14H20N6Na2S2 and a molecular weight of 382.47 g/mol.

Molecular Properties

Compound NameDISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE
PubChem CID126957358
Molecular FormulaC14H20N6Na2S2
Molecular Weight382.47 g/mol
Exact Mass382.10
IUPAC Name—
SMILESC=CCn1c(CCCCc2n[nH]c(=S)n2CC=C)n[nH]c1=S.[Na].[Na]
InChIInChI=1S/C14H20N6S2.2Na/c1-3-9-19-11(15-17-13(19)21)7-5-6-8-12-16-18-14(22)20(12)10-4-2;;/h3-4H,1-2,5-10H2,(H,17,21)(H,18,22);;
InChIKeyUKZIFALASIUQNX-UHFFFAOYSA-N
XLogP2.37
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE?
The IUPAC name of DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE (CID 126957358) is not available.
What is the SMILES notation for DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE?
The canonical SMILES for DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE is C=CCn1c(CCCCc2n[nH]c(=S)n2CC=C)n[nH]c1=S.[Na].[Na].
What is the InChIKey of DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE?
The InChIKey is UKZIFALASIUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S2.2Na/c1-3-9-19-11(15-17-13(19)21)7-5-6-8-12-16-18-14(22)20(12)10-4-2;;/h3-4H,1-2,5-10H2,(H,17,21)(H,18,22);;.
What are the key properties of DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE?
DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE has a molecular weight of 382.47 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE is sourced from PubChem (CID 126957358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).