1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C20H23ClN6S — CID 111797072

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6S/c1-2-22-20(23-10-11-28-18-8-6-17(21)7-9-18)24-13-15-4-3-5-16(12-15)19-25-14-26-27-19/h3-9,12,14H,2,10-11,13H2,1H3,(H2,22,23,24)(H,25,26,27)
InChIKeyNYAVXHNKKWOKFH-UHFFFAOYSA-N
MW414.97 g/mol
LogP3.97
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111797072) has the molecular formula C20H23ClN6S and a molecular weight of 414.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111797072
Molecular FormulaC20H23ClN6S
Molecular Weight414.97 g/mol
Exact Mass414.14
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6S/c1-2-22-20(23-10-11-28-18-8-6-17(21)7-9-18)24-13-15-4-3-5-16(12-15)19-25-14-26-27-19/h3-9,12,14H,2,10-11,13H2,1H3,(H2,22,23,24)(H,25,26,27)
InChIKeyNYAVXHNKKWOKFH-UHFFFAOYSA-N
XLogP3.97
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111372341
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796548
2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106
3-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111372266
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111372134
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111794531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111797072) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is NYAVXHNKKWOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6S/c1-2-22-20(23-10-11-28-18-8-6-17(21)7-9-18)24-13-15-4-3-5-16(12-15)19-25-14-26-27-19/h3-9,12,14H,2,10-11,13H2,1H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 414.97 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111797072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).