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

C15H23IN6 — CID 111065253

IUPAC1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2nncn2C)cc1.I
InChIInChI=1S/C15H22N6.HI/c1-4-11(2)12-5-7-13(8-6-12)19-15(16)17-9-14-20-18-10-21(14)3;/h5-8,10-11H,4,9H2,1-3H3,(H3,16,17,19);1H
InChIKeyBDUKXDFRVSUBQR-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.87
Rot. Bonds5

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

1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111065253) has the molecular formula C15H23IN6 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111065253
Molecular FormulaC15H23IN6
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2nncn2C)cc1.I
InChIInChI=1S/C15H22N6.HI/c1-4-11(2)12-5-7-13(8-6-12)19-15(16)17-9-14-20-18-10-21(14)3;/h5-8,10-11H,4,9H2,1-3H3,(H3,16,17,19);1H
InChIKeyBDUKXDFRVSUBQR-UHFFFAOYSA-N
XLogP2.87
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.87
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-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065272
1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913691
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087763
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
1-(4-butan-2-ylphenyl)-2-(imidazo[1,5-a]pyridin-6-ylmethyl)guanidine
CID 122098596
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
1-(4-butan-2-ylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111065253) is 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2nncn2C)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BDUKXDFRVSUBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.HI/c1-4-11(2)12-5-7-13(8-6-12)19-15(16)17-9-14-20-18-10-21(14)3;/h5-8,10-11H,4,9H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 414.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111065253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).