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

C24H26N6S — CID 111259747

IUPAC1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCc1cccs1
InChIInChI=1S/C24H26N6S/c1-2-26-24(28-15-22-7-5-13-31-22)27-14-21-6-3-4-8-23(21)20-11-9-19(10-12-20)16-30-18-25-17-29-30/h3-13,17-18H,2,14-16H2,1H3,(H2,26,27,28)
InChIKeyKYTQNSFMFFLBSN-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.31
Rot. Bonds8

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

1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (PubChem CID 111259747) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
PubChem CID111259747
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCc1cccs1
InChIInChI=1S/C24H26N6S/c1-2-26-24(28-15-22-7-5-13-31-22)27-14-21-6-3-4-8-23(21)20-11-9-19(10-12-20)16-30-18-25-17-29-30/h3-13,17-18H,2,14-16H2,1H3,(H2,26,27,28)
InChIKeyKYTQNSFMFFLBSN-UHFFFAOYSA-N
XLogP4.31
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.31
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-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111258921
4-acetyl-N-ethyl-N'-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962481
1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673369
2-methyl-1-prop-2-enyl-3-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 110980057
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081550
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide
CID 56548066
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258125

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (CID 111259747) is 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1-c1ccc(Cn2cncn2)cc1)NCc1cccs1.
What is the InChIKey of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
The InChIKey is KYTQNSFMFFLBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S/c1-2-26-24(28-15-22-7-5-13-31-22)27-14-21-6-3-4-8-23(21)20-11-9-19(10-12-20)16-30-18-25-17-29-30/h3-13,17-18H,2,14-16H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine has a molecular weight of 430.58 g/mol, XLogP of 4.31, 8 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-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111259747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).