2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide

C12H23IN6 — CID 111125605

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC(C)C.I
InChIInChI=1S/C12H22N6.HI/c1-6-7-13-12(15-9(2)3)14-8-11-17-16-10(4)18(11)5;/h6,9H,1,7-8H2,2-5H3,(H2,13,14,15);1H
InChIKeyGWBWCELACQIQLP-UHFFFAOYSA-N
MW378.26 g/mol
LogP1.37
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111125605) has the molecular formula C12H23IN6 and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111125605
Molecular FormulaC12H23IN6
Molecular Weight378.26 g/mol
Exact Mass378.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC(C)C.I
InChIInChI=1S/C12H22N6.HI/c1-6-7-13-12(15-9(2)3)14-8-11-17-16-10(4)18(11)5;/h6,9H,1,7-8H2,2-5H3,(H2,13,14,15);1H
InChIKeyGWBWCELACQIQLP-UHFFFAOYSA-N
XLogP1.37
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-prop-2-enylguanidine;hydroiodide
CID 111173378
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111366388
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111321936
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
1-[1-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111319674
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111310692
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106
1-(2,2-diethyl-4-hydroxybutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111716721

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide (CID 111125605) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NC(C)C.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GWBWCELACQIQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6.HI/c1-6-7-13-12(15-9(2)3)14-8-11-17-16-10(4)18(11)5;/h6,9H,1,7-8H2,2-5H3,(H2,13,14,15);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 378.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111125605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).