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

C14H20BrIN6 — CID 111292916

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C14H19BrN6.HI/c1-16-14(17-8-13-19-18-10-21(13)3)20(2)9-11-4-6-12(15)7-5-11;/h4-7,10H,8-9H2,1-3H3,(H,16,17);1H
InChIKeyUUUXGUXVLWTFCV-UHFFFAOYSA-N
MW479.16 g/mol
LogP2.40
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111292916) has the molecular formula C14H20BrIN6 and a molecular weight of 479.16 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111292916
Molecular FormulaC14H20BrIN6
Molecular Weight479.16 g/mol
Exact Mass478.00
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C14H19BrN6.HI/c1-16-14(17-8-13-19-18-10-21(13)3)20(2)9-11-4-6-12(15)7-5-11;/h4-7,10H,8-9H2,1-3H3,(H,16,17);1H
InChIKeyUUUXGUXVLWTFCV-UHFFFAOYSA-N
XLogP2.40
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111298992
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109425058
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111307644
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111288488
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293346
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methyl]guanidine
CID 119131520
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111293208

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111292916) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nncn1C)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UUUXGUXVLWTFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6.HI/c1-16-14(17-8-13-19-18-10-21(13)3)20(2)9-11-4-6-12(15)7-5-11;/h4-7,10H,8-9H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.16 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).