1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C20H24N6 — CID 111814478

IUPAC1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2cccc(-c3ncn[nH]3)c2)cc1
InChIInChI=1S/C20H24N6/c1-3-14(2)16-7-9-18(10-8-16)25-20(21)22-12-15-5-4-6-17(11-15)19-23-13-24-26-19/h4-11,13-14H,3,12H2,1-2H3,(H3,21,22,25)(H,23,24,26)
InChIKeyZPQDFKXOPLCFFJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.91
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111814478) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111814478
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2cccc(-c3ncn[nH]3)c2)cc1
InChIInChI=1S/C20H24N6/c1-3-14(2)16-7-9-18(10-8-16)25-20(21)22-12-15-5-4-6-17(11-15)19-23-13-24-26-19/h4-11,13-14H,3,12H2,1-2H3,(H3,21,22,25)(H,23,24,26)
InChIKeyZPQDFKXOPLCFFJ-UHFFFAOYSA-N
XLogP3.91
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
1-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111414779
2-[3-[[[amino-(4-butan-2-ylanilino)methylidene]amino]methyl]phenoxy]-N-ethylacetamide
CID 111074581
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
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-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998
N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 111814482
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603191

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111814478) is 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is CCC(C)c1ccc(N/C(N)=N/Cc2cccc(-c3ncn[nH]3)c2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is ZPQDFKXOPLCFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-3-14(2)16-7-9-18(10-8-16)25-20(21)22-12-15-5-4-6-17(11-15)19-23-13-24-26-19/h4-11,13-14H,3,12H2,1-2H3,(H3,21,22,25)(H,23,24,26).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 348.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111814478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).