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

C19H23FN6S — CID 111513786

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1F)NCc1cccs1
InChIInChI=1S/C19H23FN6S/c1-2-18-25-24-14-26(18)10-9-21-19(23-13-16-7-5-11-27-16)22-12-15-6-3-4-8-17(15)20/h3-8,11,14H,2,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyDMCMOJYSZDIKSY-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.98
Rot. Bonds8

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111513786) has the molecular formula C19H23FN6S and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111513786
Molecular FormulaC19H23FN6S
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1F)NCc1cccs1
InChIInChI=1S/C19H23FN6S/c1-2-18-25-24-14-26(18)10-9-21-19(23-13-16-7-5-11-27-16)22-12-15-6-3-4-8-17(15)20/h3-8,11,14H,2,9-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyDMCMOJYSZDIKSY-UHFFFAOYSA-N
XLogP2.98
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.98
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-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111513786) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N\Cc1ccccc1F)NCc1cccs1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is DMCMOJYSZDIKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S/c1-2-18-25-24-14-26(18)10-9-21-19(23-13-16-7-5-11-27-16)22-12-15-6-3-4-8-17(15)20/h3-8,11,14H,2,9-10,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 386.50 g/mol, XLogP of 2.98, 8 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-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111513786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).