2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C13H18F3N7S — CID 111616541

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N7S/c1-4-17-12(18-5-10-22-21-8(2)23(10)3)19-6-11-20-9(7-24-11)13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeyKNMUZVCKTKPLSD-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.85
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616541) has the molecular formula C13H18F3N7S and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616541
Molecular FormulaC13H18F3N7S
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H18F3N7S/c1-4-17-12(18-5-10-22-21-8(2)23(10)3)19-6-11-20-9(7-24-11)13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19)
InChIKeyKNMUZVCKTKPLSD-UHFFFAOYSA-N
XLogP1.85
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.85
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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Related Compounds

2,5-Dimethyl-N-[(4-methyl-1,3-thiazol-2-YL)methyl]-1,2,4-triazol-3-amine
CID 86795149
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 86795192
(1S)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethyl-1,3-thiazol-4-yl)ethanamine
CID 99777505
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 100702932
2-[(5-Methyltetrazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
CID 136517243
2-[4-(1,1,1-Trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-amine
CID 58035658
(S)-2-(4-(1,1,1-trifluoropropan-2-yl)-4H-1,2,4-triazol-3-yl)thiazol-4-amine
CID 66628937
4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)thiazole hydrochloride
CID 89488476
4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 89488477
2-(5-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 140912410
[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazol-2-yl]methanamine
CID 64577896
N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
CID 64578315

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616541) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is KNMUZVCKTKPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7S/c1-4-17-12(18-5-10-22-21-8(2)23(10)3)19-6-11-20-9(7-24-11)13(14,15)16/h7H,4-6H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 361.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).