1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide

C17H25IN6 — CID 119115546

IUPAC1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccccc2)n1C.I
InChIInChI=1S/C17H24N6.HI/c1-13-20-21-16(23(13)3)11-18-17(19-15-9-10-15)22(2)12-14-7-5-4-6-8-14;/h4-8,15H,9-12H2,1-3H3,(H,18,19);1H
InChIKeyUUVGXQPWROYJMW-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.48
Rot. Bonds5

About 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide

1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 119115546) has the molecular formula C17H25IN6 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
PubChem CID119115546
Molecular FormulaC17H25IN6
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccccc2)n1C.I
InChIInChI=1S/C17H24N6.HI/c1-13-20-21-16(23(13)3)11-18-17(19-15-9-10-15)22(2)12-14-7-5-4-6-8-14;/h4-8,15H,9-12H2,1-3H3,(H,18,19);1H
InChIKeyUUVGXQPWROYJMW-UHFFFAOYSA-N
XLogP2.48
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 119132082
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119132943
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004
1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110957869
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285013
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111541814
2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111306041
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414614
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide (CID 119115546) is 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide is Cc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccccc2)n1C.I.
What is the InChIKey of 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is UUVGXQPWROYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.HI/c1-13-20-21-16(23(13)3)11-18-17(19-15-9-10-15)22(2)12-14-7-5-4-6-8-14;/h4-8,15H,9-12H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 119115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).