1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide

C12H23IN6 — CID 119115674

IUPAC1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCn1cncn1)NC1CCCCC1.I
InChIInChI=1S/C12H22N6.HI/c1-13-12(17-11-5-3-2-4-6-11)15-7-8-18-10-14-9-16-18;/h9-11H,2-8H2,1H3,(H2,13,15,17);1H
InChIKeyPYCBXYBVWILNRI-UHFFFAOYSA-N
MW378.26 g/mol
LogP1.39
Rot. Bonds4

About 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide

1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119115674) has the molecular formula C12H23IN6 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID119115674
Molecular FormulaC12H23IN6
Molecular Weight378.26 g/mol
Exact Mass378.10
IUPAC Name1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCn1cncn1)NC1CCCCC1.I
InChIInChI=1S/C12H22N6.HI/c1-13-12(17-11-5-3-2-4-6-11)15-7-8-18-10-14-9-16-18;/h9-11H,2-8H2,1H3,(H2,13,15,17);1H
InChIKeyPYCBXYBVWILNRI-UHFFFAOYSA-N
XLogP1.39
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 51.39
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-cyclopentyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119116708
2-methyl-1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119129783
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119150781
1-cyclopentyl-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 110991929
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
1-[2-(azepan-1-yl)ethyl]-3-cyclopentyl-2-methylguanidine
CID 110990169
1-cyclohexyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957287
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119114636
1-cyclohexyl-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110957289
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
1-cyclopentyl-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 110991153
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide (CID 119115674) is 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCn1cncn1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PYCBXYBVWILNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6.HI/c1-13-12(17-11-5-3-2-4-6-11)15-7-8-18-10-14-9-16-18;/h9-11H,2-8H2,1H3,(H2,13,15,17);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 378.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119115674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).