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

C20H25FN6S — CID 111512950

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H25FN6S/c1-2-19-26-25-15-27(19)12-11-23-20(24-14-18-4-3-13-28-18)22-10-9-16-5-7-17(21)8-6-16/h3-8,13,15H,2,9-12,14H2,1H3,(H2,22,23,24)
InChIKeyLDTVGRHAGQBENV-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.02
Rot. Bonds9

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111512950) has the molecular formula C20H25FN6S and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111512950
Molecular FormulaC20H25FN6S
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H25FN6S/c1-2-19-26-25-15-27(19)12-11-23-20(24-14-18-4-3-13-28-18)22-10-9-16-5-7-17(21)8-6-16/h3-8,13,15H,2,9-12,14H2,1H3,(H2,22,23,24)
InChIKeyLDTVGRHAGQBENV-UHFFFAOYSA-N
XLogP3.02
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111512950) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N\Cc1cccs1)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is LDTVGRHAGQBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6S/c1-2-19-26-25-15-27(19)12-11-23-20(24-14-18-4-3-13-28-18)22-10-9-16-5-7-17(21)8-6-16/h3-8,13,15H,2,9-12,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 400.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111512950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).