1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide

C6H13IN6 — CID 130616377

IUPAC1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide
SMILESCN(C)/C(N)=N/Cc1ncn[nH]1.I
InChIInChI=1S/C6H12N6.HI/c1-12(2)6(7)8-3-5-9-4-10-11-5;/h4H,3H2,1-2H3,(H2,7,8)(H,9,10,11);1H
InChIKeyXGTSWZVLUNFUFM-UHFFFAOYSA-N
MW296.12 g/mol
LogP-0.20
Rot. Bonds2

About 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide

1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 130616377) has the molecular formula C6H13IN6 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID130616377
Molecular FormulaC6H13IN6
Molecular Weight296.12 g/mol
Exact Mass296.02
IUPAC Name1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide
SMILESCN(C)/C(N)=N/Cc1ncn[nH]1.I
InChIInChI=1S/C6H12N6.HI/c1-12(2)6(7)8-3-5-9-4-10-11-5;/h4H,3H2,1-2H3,(H2,7,8)(H,9,10,11);1H
InChIKeyXGTSWZVLUNFUFM-UHFFFAOYSA-N
XLogP-0.20
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine
CID 62362824
1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64874829
2-(1H-1,2,4-triazol-5-yl)ethanethioamide
CID 131121035
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
1-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 64524593
2-amino-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64519414
1-phenyl-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64529402
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694
4-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64519801
3-amino-N,2,2,3-tetramethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 65267279
3-(1H-1,2,4-triazol-5-yl)prop-1-en-2-ol
CID 67831911
N'-methyl-1H-1,2,4-triazole-5-carboximidamide
CID 135965193

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide (CID 130616377) is 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide is CN(C)/C(N)=N/Cc1ncn[nH]1.I.
What is the InChIKey of 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is XGTSWZVLUNFUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6.HI/c1-12(2)6(7)8-3-5-9-4-10-11-5;/h4H,3H2,1-2H3,(H2,7,8)(H,9,10,11);1H.
What are the key properties of 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide?
1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 296.12 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 130616377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).