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

C16H23IN6O — CID 110989220

IUPAC1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NC1CC1.I
InChIInChI=1S/C16H22N6O.HI/c1-3-17-16(19-12-6-7-12)18-10-14-20-15(22-21-14)11-4-8-13(23-2)9-5-11;/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyZDWYELFOMVHQFS-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.32
Rot. Bonds6

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

1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 110989220) has the molecular formula C16H23IN6O and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
PubChem CID110989220
Molecular FormulaC16H23IN6O
Molecular Weight442.31 g/mol
Exact Mass442.10
IUPAC Name1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NC1CC1.I
InChIInChI=1S/C16H22N6O.HI/c1-3-17-16(19-12-6-7-12)18-10-14-20-15(22-21-14)11-4-8-13(23-2)9-5-11;/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyZDWYELFOMVHQFS-UHFFFAOYSA-N
XLogP2.32
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.32
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

tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465376
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111170964
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110976243
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235838
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111261487
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111210799
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256942
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199163
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351501
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111531794
1-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371639

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide (CID 110989220) is 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccc(OC)cc2)n[nH]1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZDWYELFOMVHQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.HI/c1-3-17-16(19-12-6-7-12)18-10-14-20-15(22-21-14)11-4-8-13(23-2)9-5-11;/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H2,17,18,19)(H,20,21,22);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 442.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110989220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).