1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C15H29IN6O — CID 111493817

IUPAC1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)NC(C)(C)C)n1C.I
InChIInChI=1S/C15H28N6O.HI/c1-11-19-20-13(21(11)5)10-17-14(18-15(2,3)4)16-9-12-7-6-8-22-12;/h12H,6-10H2,1-5H3,(H2,16,17,18);1H
InChIKeyUOVKCCZFSZFXLR-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.75
Rot. Bonds4

About 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111493817) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111493817
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC Name1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)NC(C)(C)C)n1C.I
InChIInChI=1S/C15H28N6O.HI/c1-11-19-20-13(21(11)5)10-17-14(18-15(2,3)4)16-9-12-7-6-8-22-12;/h12H,6-10H2,1-5H3,(H2,16,17,18);1H
InChIKeyUOVKCCZFSZFXLR-UHFFFAOYSA-N
XLogP1.75
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111655211
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111541157
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111537493
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111860391
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111542107
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 109389372
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(furan-2-ylmethoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111658882
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111657710
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541466

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111493817) is 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCC2CCCO2)NC(C)(C)C)n1C.I.
What is the InChIKey of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is UOVKCCZFSZFXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-11-19-20-13(21(11)5)10-17-14(18-15(2,3)4)16-9-12-7-6-8-22-12;/h12H,6-10H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111493817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).