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

C21H27FN6S — CID 111512940

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(F)cc1)NC(C)c1cccs1
InChIInChI=1S/C21H27FN6S/c1-3-20-27-25-15-28(20)13-12-24-21(26-16(2)19-5-4-14-29-19)23-11-10-17-6-8-18(22)9-7-17/h4-9,14-16H,3,10-13H2,1-2H3,(H2,23,24,26)
InChIKeyWNOBHFRHYNAJNC-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.58
Rot. Bonds9

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine (PubChem CID 111512940) has the molecular formula C21H27FN6S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine
PubChem CID111512940
Molecular FormulaC21H27FN6S
Molecular Weight414.55 g/mol
Exact Mass414.20
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(F)cc1)NC(C)c1cccs1
InChIInChI=1S/C21H27FN6S/c1-3-20-27-25-15-28(20)13-12-24-21(26-16(2)19-5-4-14-29-19)23-11-10-17-6-8-18(22)9-7-17/h4-9,14-16H,3,10-13H2,1-2H3,(H2,23,24,26)
InChIKeyWNOBHFRHYNAJNC-UHFFFAOYSA-N
XLogP3.58
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.58
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]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine (CID 111512940) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine is CCc1nncn1CCN/C(=N\CCc1ccc(F)cc1)NC(C)c1cccs1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine?
The InChIKey is WNOBHFRHYNAJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6S/c1-3-20-27-25-15-28(20)13-12-24-21(26-16(2)19-5-4-14-29-19)23-11-10-17-6-8-18(22)9-7-17/h4-9,14-16H,3,10-13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine has a molecular weight of 414.55 g/mol, XLogP of 3.58, 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]-2-[2-(4-fluorophenyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111512940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).