1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H27ClN6S — CID 111371811

IUPAC1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN6S/c1-4-5-10-20-18(22-13-17-24-23-14(2)25(17)3)21-11-12-26-16-8-6-15(19)7-9-16/h6-9H,4-5,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyXXLAWAJYNFYBIO-UHFFFAOYSA-N
MW394.98 g/mol
LogP3.40
Rot. Bonds9

About 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111371811) has the molecular formula C18H27ClN6S and a molecular weight of 394.98 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111371811
Molecular FormulaC18H27ClN6S
Molecular Weight394.98 g/mol
Exact Mass394.17
IUPAC Name1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN6S/c1-4-5-10-20-18(22-13-17-24-23-14(2)25(17)3)21-11-12-26-16-8-6-15(19)7-9-16/h6-9H,4-5,10-13H2,1-3H3,(H2,20,21,22)
InChIKeyXXLAWAJYNFYBIO-UHFFFAOYSA-N
XLogP3.40
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.98
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111311530
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111196531
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-[2-(4-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111769458
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708324
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786231

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111371811) is 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is XXLAWAJYNFYBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6S/c1-4-5-10-20-18(22-13-17-24-23-14(2)25(17)3)21-11-12-26-16-8-6-15(19)7-9-16/h6-9H,4-5,10-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 394.98 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111371811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).