1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide

C19H23IN6O — CID 111101572

IUPAC1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2nc(-c3ccc(OC)cc3)n[nH]2)c1.I
InChIInChI=1S/C19H22N6O.HI/c1-3-13-5-4-6-15(11-13)22-19(20)21-12-17-23-18(25-24-17)14-7-9-16(26-2)10-8-14;/h4-11H,3,12H2,1-2H3,(H3,20,21,22)(H,23,24,25);1H
InChIKeyODSAJBLJJJBGRL-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.59
Rot. Bonds6

About 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 111101572) has the molecular formula C19H23IN6O and a molecular weight of 478.34 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
PubChem CID111101572
Molecular FormulaC19H23IN6O
Molecular Weight478.34 g/mol
Exact Mass478.10
IUPAC Name1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2nc(-c3ccc(OC)cc3)n[nH]2)c1.I
InChIInChI=1S/C19H22N6O.HI/c1-3-13-5-4-6-15(11-13)22-19(20)21-12-17-23-18(25-24-17)14-7-9-16(26-2)10-8-14;/h4-11H,3,12H2,1-2H3,(H3,20,21,22)(H,23,24,25);1H
InChIKeyODSAJBLJJJBGRL-UHFFFAOYSA-N
XLogP3.59
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.59
H-Bond Donors ≤ 53
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

2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111101571
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 119121624
2-[[amino-(4-methoxyanilino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093852
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (CID 111101572) is 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2nc(-c3ccc(OC)cc3)n[nH]2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The InChIKey is ODSAJBLJJJBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O.HI/c1-3-13-5-4-6-15(11-13)22-19(20)21-12-17-23-18(25-24-17)14-7-9-16(26-2)10-8-14;/h4-11H,3,12H2,1-2H3,(H3,20,21,22)(H,23,24,25);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 478.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111101572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).