1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C15H23IN6 — CID 111135550

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCc1nnc(C)n1C.I
InChIInChI=1S/C15H22N6.HI/c1-12-19-20-14(21(12)3)11-18-15(16-2)17-10-9-13-7-5-4-6-8-13;/h4-8H,9-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyGGHNYCBMPGDNMS-UHFFFAOYSA-N
MW414.30 g/mol
LogP1.65
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135550) has the molecular formula C15H23IN6 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111135550
Molecular FormulaC15H23IN6
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCc1nnc(C)n1C.I
InChIInChI=1S/C15H22N6.HI/c1-12-19-20-14(21(12)3)11-18-15(16-2)17-10-9-13-7-5-4-6-8-13;/h4-8H,9-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyGGHNYCBMPGDNMS-UHFFFAOYSA-N
XLogP1.65
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 51.65
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'}

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198800
1-[2-(4-chlorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111196354
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339888
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418144
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562559
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881308
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
CID 111694255
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135550) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1)NCc1nnc(C)n1C.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is GGHNYCBMPGDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.HI/c1-12-19-20-14(21(12)3)11-18-15(16-2)17-10-9-13-7-5-4-6-8-13;/h4-8H,9-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 414.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).