1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C13H18F3N7S — CID 111616022

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N7S/c1-3-17-12(18-5-10-22-20-8-23(10)4-2)19-6-11-21-9(7-24-11)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyZHQJOUGAXGNPAH-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.03
Rot. Bonds6

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

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616022) has the molecular formula C13H18F3N7S and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616022
Molecular FormulaC13H18F3N7S
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N7S/c1-3-17-12(18-5-10-22-20-8-23(10)4-2)19-6-11-21-9(7-24-11)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyZHQJOUGAXGNPAH-UHFFFAOYSA-N
XLogP2.03
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616022) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nncn1CC)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is ZHQJOUGAXGNPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7S/c1-3-17-12(18-5-10-22-20-8-23(10)4-2)19-6-11-21-9(7-24-11)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 361.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).