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

C17H26N6S — CID 111628688

IUPAC1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCCCSC
InChIInChI=1S/C17H26N6S/c1-3-19-17(20-10-4-5-11-24-2)21-12-15-6-8-16(9-7-15)23-14-18-13-22-23/h6-9,13-14H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyUSWZYBDMACIESO-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.47
Rot. Bonds9

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

1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111628688) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111628688
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCCCSC
InChIInChI=1S/C17H26N6S/c1-3-19-17(20-10-4-5-11-24-2)21-12-15-6-8-16(9-7-15)23-14-18-13-22-23/h6-9,13-14H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyUSWZYBDMACIESO-UHFFFAOYSA-N
XLogP2.47
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.47
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-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111247965
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111357952
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111390064
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111399122
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111277189
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629221

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111628688) is 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCCCSC.
What is the InChIKey of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is USWZYBDMACIESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S/c1-3-19-17(20-10-4-5-11-24-2)21-12-15-6-8-16(9-7-15)23-14-18-13-22-23/h6-9,13-14H,3-5,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 346.50 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111628688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).