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

C13H20N6S — CID 111350416

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCn1cnnc1CN/C(=N/C)NCCc1cccs1
InChIInChI=1S/C13H20N6S/c1-3-19-10-17-18-12(19)9-16-13(14-2)15-7-6-11-5-4-8-20-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,15,16)
InChIKeyPQAXWTCGKHGBDA-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.27
Rot. Bonds6

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111350416) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111350416
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCn1cnnc1CN/C(=N/C)NCCc1cccs1
InChIInChI=1S/C13H20N6S/c1-3-19-10-17-18-12(19)9-16-13(14-2)15-7-6-11-5-4-8-20-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,15,16)
InChIKeyPQAXWTCGKHGBDA-UHFFFAOYSA-N
XLogP1.27
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.27
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-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350415
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111065921
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111892250
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111891631
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111011051
1-[(2-ethoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111881755

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111350416) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is CCn1cnnc1CN/C(=N/C)NCCc1cccs1.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is PQAXWTCGKHGBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-3-19-10-17-18-12(19)9-16-13(14-2)15-7-6-11-5-4-8-20-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 292.41 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111350416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).