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

C12H25IN6 — CID 110978622

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NCCC(C)C.I
InChIInChI=1S/C12H24N6.HI/c1-5-18-9-16-17-11(18)8-15-12(13-4)14-7-6-10(2)3;/h9-10H,5-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyCQURFYZFDOAOAC-UHFFFAOYSA-N
MW380.28 g/mol
LogP1.63
Rot. Bonds6

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978622) has the molecular formula C12H25IN6 and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978622
Molecular FormulaC12H25IN6
Molecular Weight380.28 g/mol
Exact Mass380.12
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NCCC(C)C.I
InChIInChI=1S/C12H24N6.HI/c1-5-18-9-16-17-11(18)8-15-12(13-4)14-7-6-10(2)3;/h9-10H,5-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyCQURFYZFDOAOAC-UHFFFAOYSA-N
XLogP1.63
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 51.63
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110966317
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111891631
1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111892250
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350415
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111279086
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403436
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350416
tert-butyl N-[3-[[N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887301

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110978622) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is CCn1cnnc1CN/C(=N/C)NCCC(C)C.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is CQURFYZFDOAOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6.HI/c1-5-18-9-16-17-11(18)8-15-12(13-4)14-7-6-10(2)3;/h9-10H,5-8H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 380.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).