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

C15H21IN6 — CID 119159418

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
SMILESCn1cnc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)n1.I
InChIInChI=1S/C15H20N6.HI/c1-21-10-18-14(20-21)7-8-17-15(16)19-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9-10H,2-4,7-8H2,1H3,(H3,16,17,19);1H
InChIKeyHRYKIDCFSYRINB-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.89
Rot. Bonds4

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 119159418) has the molecular formula C15H21IN6 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID119159418
Molecular FormulaC15H21IN6
Molecular Weight412.28 g/mol
Exact Mass412.09
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
SMILESCn1cnc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)n1.I
InChIInChI=1S/C15H20N6.HI/c1-21-10-18-14(20-21)7-8-17-15(16)19-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9-10H,2-4,7-8H2,1H3,(H3,16,17,19);1H
InChIKeyHRYKIDCFSYRINB-UHFFFAOYSA-N
XLogP1.89
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.89
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 119159429
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
CID 122097435
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119118251
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111070652
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057218
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 122097572
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
2-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111032862
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide (CID 119159418) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide is Cn1cnc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)n1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HRYKIDCFSYRINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.HI/c1-21-10-18-14(20-21)7-8-17-15(16)19-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9-10H,2-4,7-8H2,1H3,(H3,16,17,19);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 412.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119159418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).