1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H21F3N6 — CID 111985353

IUPAC1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NCCC(F)(F)F
InChIInChI=1S/C12H21F3N6/c1-2-16-11(18-7-5-12(13,14)15)17-6-3-4-8-21-9-19-20-10-21/h9-10H,2-8H2,1H3,(H2,16,17,18)
InChIKeyBVQGQRNJEHIHKT-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.57
Rot. Bonds8

About 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111985353) has the molecular formula C12H21F3N6 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111985353
Molecular FormulaC12H21F3N6
Molecular Weight306.34 g/mol
Exact Mass306.18
IUPAC Name1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCn1cnnc1)NCCC(F)(F)F
InChIInChI=1S/C12H21F3N6/c1-2-16-11(18-7-5-12(13,14)15)17-6-3-4-8-21-9-19-20-10-21/h9-10H,2-8H2,1H3,(H2,16,17,18)
InChIKeyBVQGQRNJEHIHKT-UHFFFAOYSA-N
XLogP1.57
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methyl-1-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985350
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513351
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473233
1-ethyl-3-propan-2-yl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111510340
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
1-(3,3-diphenylpropyl)-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513002
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516056
1-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876
2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778471
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111985353) is 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCCn1cnnc1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is BVQGQRNJEHIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N6/c1-2-16-11(18-7-5-12(13,14)15)17-6-3-4-8-21-9-19-20-10-21/h9-10H,2-8H2,1H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 306.34 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111985353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).