2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide

C8H15N5S — CID 65251853

IUPAC2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCSc1ncn[nH]1
InChIInChI=1S/C8H15N5S/c1-8(2,6(9)10)3-4-14-7-11-5-12-13-7/h5H,3-4H2,1-2H3,(H3,9,10)(H,11,12,13)
InChIKeyVBQSTTXQUZNDMM-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.25
Rot. Bonds5

About 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide

2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide (PubChem CID 65251853) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide
PubChem CID65251853
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCSc1ncn[nH]1
InChIInChI=1S/C8H15N5S/c1-8(2,6(9)10)3-4-14-7-11-5-12-13-7/h5H,3-4H2,1-2H3,(H3,9,10)(H,11,12,13)
InChIKeyVBQSTTXQUZNDMM-UHFFFAOYSA-N
XLogP1.25
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide 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 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide?
The IUPAC name of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide (CID 65251853) is 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide.
What is the SMILES notation for 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide?
The canonical SMILES for 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide is [H]/N=C(\N)C(C)(C)CCSc1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide?
The InChIKey is VBQSTTXQUZNDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-8(2,6(9)10)3-4-14-7-11-5-12-13-7/h5H,3-4H2,1-2H3,(H3,9,10)(H,11,12,13).
What are the key properties of 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide?
2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide has a molecular weight of 213.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide is sourced from PubChem (CID 65251853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).