1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C17H27IN6 — CID 111790637

IUPAC1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCC(C)C.I
InChIInChI=1S/C17H26N6.HI/c1-4-18-17(19-9-8-13(2)3)20-11-14-6-5-7-15(10-14)16-21-12-22-23-16;/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyAFMPXRWWCRQFQO-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.19
Rot. Bonds7

About 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111790637) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111790637
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCC(C)C.I
InChIInChI=1S/C17H26N6.HI/c1-4-18-17(19-9-8-13(2)3)20-11-14-6-5-7-15(10-14)16-21-12-22-23-16;/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyAFMPXRWWCRQFQO-UHFFFAOYSA-N
XLogP3.19
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796548
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111794531
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797072
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640
1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111981277

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111790637) is 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AFMPXRWWCRQFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-4-18-17(19-9-8-13(2)3)20-11-14-6-5-7-15(10-14)16-21-12-22-23-16;/h5-7,10,12-13H,4,8-9,11H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111790637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).