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

C15H22F3N7S — CID 111616980

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H22F3N7S/c1-4-5-6-19-14(20-7-12-24-23-10(2)25(12)3)21-8-13-22-11(9-26-13)15(16,17)18/h9H,4-8H2,1-3H3,(H2,19,20,21)
InChIKeyVEULMTSQYCXNRF-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.63
Rot. Bonds7

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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616980) has the molecular formula C15H22F3N7S and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616980
Molecular FormulaC15H22F3N7S
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H22F3N7S/c1-4-5-6-19-14(20-7-12-24-23-10(2)25(12)3)21-8-13-22-11(9-26-13)15(16,17)18/h9H,4-8H2,1-3H3,(H2,19,20,21)
InChIKeyVEULMTSQYCXNRF-UHFFFAOYSA-N
XLogP2.63
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616980) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is VEULMTSQYCXNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N7S/c1-4-5-6-19-14(20-7-12-24-23-10(2)25(12)3)21-8-13-22-11(9-26-13)15(16,17)18/h9H,4-8H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 389.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).