1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine

C14H20N6 — CID 111065910

IUPAC1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCn1cnnc1C/N=C(\N)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H20N6/c1-4-20-9-17-19-13(20)8-16-14(15)18-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H3,15,16,18)
InChIKeyHQWOKHIDALHFDS-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.84
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111065910) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111065910
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCn1cnnc1C/N=C(\N)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H20N6/c1-4-20-9-17-19-13(20)8-16-14(15)18-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H3,15,16,18)
InChIKeyHQWOKHIDALHFDS-UHFFFAOYSA-N
XLogP1.84
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.84
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'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111065892
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-hydroxyguanidine
CID 106304216
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822401
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 106302029
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 122097578
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 106304244
1-(3,4-dimethylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063322
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111065910) is 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCn1cnnc1C/N=C(\N)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is HQWOKHIDALHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-4-20-9-17-19-13(20)8-16-14(15)18-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H3,15,16,18).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 272.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111065910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).