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

C21H29F3N6 — CID 111493250

IUPAC1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCCCC1
InChIInChI=1S/C21H29F3N6/c1-2-19-29-27-15-30(19)12-11-25-20(28-18-9-4-3-5-10-18)26-14-16-7-6-8-17(13-16)21(22,23)24/h6-8,13,15,18H,2-5,9-12,14H2,1H3,(H2,25,26,28)
InChIKeyCBKGYSCNKVKYDW-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.93
Rot. Bonds7

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

1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111493250) has the molecular formula C21H29F3N6 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111493250
Molecular FormulaC21H29F3N6
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC Name1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCCCC1
InChIInChI=1S/C21H29F3N6/c1-2-19-29-27-15-30(19)12-11-25-20(28-18-9-4-3-5-10-18)26-14-16-7-6-8-17(13-16)21(22,23)24/h6-8,13,15,18H,2-5,9-12,14H2,1H3,(H2,25,26,28)
InChIKeyCBKGYSCNKVKYDW-UHFFFAOYSA-N
XLogP3.93
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110020892
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111495257
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512618
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513582
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111510019
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111700172

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111493250) is 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCc1nncn1CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CBKGYSCNKVKYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6/c1-2-19-29-27-15-30(19)12-11-25-20(28-18-9-4-3-5-10-18)26-14-16-7-6-8-17(13-16)21(22,23)24/h6-8,13,15,18H,2-5,9-12,14H2,1H3,(H2,25,26,28).
What are the key properties of 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 422.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111493250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).