1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

C21H24N6 — CID 111081558

IUPAC1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H24N6/c1-16(2)11-24-21(22)25-12-19-5-3-4-6-20(19)18-9-7-17(8-10-18)13-27-15-23-14-26-27/h3-10,14-15H,1,11-13H2,2H3,(H3,22,24,25)
InChIKeyBKGMXOLTQLFBAC-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.97
Rot. Bonds7

About 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (PubChem CID 111081558) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
PubChem CID111081558
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H24N6/c1-16(2)11-24-21(22)25-12-19-5-3-4-6-20(19)18-9-7-17(8-10-18)13-27-15-23-14-26-27/h3-10,14-15H,1,11-13H2,2H3,(H3,22,24,25)
InChIKeyBKGMXOLTQLFBAC-UHFFFAOYSA-N
XLogP2.97
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.97
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081550
1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081543
1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081526
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962481
1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081545
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
2-methyl-1-prop-2-enyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 110980057
N-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]ethanesulfonamide
CID 47071885
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111606816
2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenecarboximidamide
CID 24698268
1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111234292

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (CID 111081558) is 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is C=C(C)CN/C(N)=N/Cc1ccccc1-c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The InChIKey is BKGMXOLTQLFBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-16(2)11-24-21(22)25-12-19-5-3-4-6-20(19)18-9-7-17(8-10-18)13-27-15-23-14-26-27/h3-10,14-15H,1,11-13H2,2H3,(H3,22,24,25).
What are the key properties of 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine has a molecular weight of 360.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111081558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).