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

C17H20N6S — CID 111258921

IUPAC1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1cccs1
InChIInChI=1S/C17H20N6S/c1-2-19-17(21-11-16-4-3-9-24-16)20-10-14-5-7-15(8-6-14)23-13-18-12-22-23/h3-9,12-13H,2,10-11H2,1H3,(H2,19,20,21)
InChIKeyBSHNHIMGIMVVSS-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.58
Rot. Bonds6

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

1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111258921) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111258921
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1cccs1
InChIInChI=1S/C17H20N6S/c1-2-19-17(21-11-16-4-3-9-24-16)20-10-14-5-7-15(8-6-14)23-13-18-12-22-23/h3-9,12-13H,2,10-11H2,1H3,(H2,19,20,21)
InChIKeyBSHNHIMGIMVVSS-UHFFFAOYSA-N
XLogP2.58
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.58
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'}

Analyze 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111553550
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950827
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376764
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111595016
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111259747
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111201838

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111258921) is 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1cccs1.
What is the InChIKey of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is BSHNHIMGIMVVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-2-19-17(21-11-16-4-3-9-24-16)20-10-14-5-7-15(8-6-14)23-13-18-12-22-23/h3-9,12-13H,2,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 340.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111258921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).