1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C15H24N6S — CID 111673110

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1nnc(C)n1C)NCC(C)Cc1cccs1
InChIInChI=1S/C15H24N6S/c1-11(8-13-6-5-7-22-13)9-17-15(16-3)18-10-14-20-19-12(2)21(14)4/h5-7,11H,8-10H2,1-4H3,(H2,16,17,18)
InChIKeyGCLPEJDVSVEDJF-UHFFFAOYSA-N
MW320.47 g/mol
LogP1.73
Rot. Bonds6

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673110) has the molecular formula C15H24N6S and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673110
Molecular FormulaC15H24N6S
Molecular Weight320.47 g/mol
Exact Mass320.18
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCc1nnc(C)n1C)NCC(C)Cc1cccs1
InChIInChI=1S/C15H24N6S/c1-11(8-13-6-5-7-22-13)9-17-15(16-3)18-10-14-20-19-12(2)21(14)4/h5-7,11H,8-10H2,1-4H3,(H2,16,17,18)
InChIKeyGCLPEJDVSVEDJF-UHFFFAOYSA-N
XLogP1.73
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673387
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673117
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111514114
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111673513
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673923
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673116

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673110) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(/NCc1nnc(C)n1C)NCC(C)Cc1cccs1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is GCLPEJDVSVEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S/c1-11(8-13-6-5-7-22-13)9-17-15(16-3)18-10-14-20-19-12(2)21(14)4/h5-7,11H,8-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 320.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).