N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide

C19H28N6 — CID 109451989

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H28N6/c1-6-20-17(25-12-18(2,3)19(25,4)5)21-11-14-8-7-9-15(10-14)16-22-13-23-24-16/h7-10,13H,6,11-12H2,1-5H3,(H,20,21)(H,22,23,24)
InChIKeyYLDTUJFMJZCVFF-UHFFFAOYSA-N
MW340.48 g/mol
LogP3.06
Rot. Bonds4

About N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide

N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide (PubChem CID 109451989) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide
PubChem CID109451989
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C19H28N6/c1-6-20-17(25-12-18(2,3)19(25,4)5)21-11-14-8-7-9-15(10-14)16-22-13-23-24-16/h7-10,13H,6,11-12H2,1-5H3,(H,20,21)(H,22,23,24)
InChIKeyYLDTUJFMJZCVFF-UHFFFAOYSA-N
XLogP3.06
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109425661
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794487
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790638
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111794585
1-ethyl-3-(3-methylbutyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111790637
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790346
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797609
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796548
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640
N-ethyl-2,2,3,3-tetramethyl-N'-(thiophen-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
CID 109453529
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111791246

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide (CID 109451989) is N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide?
The InChIKey is YLDTUJFMJZCVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-6-20-17(25-12-18(2,3)19(25,4)5)21-11-14-8-7-9-15(10-14)16-22-13-23-24-16/h7-10,13H,6,11-12H2,1-5H3,(H,20,21)(H,22,23,24).
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide?
N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide has a molecular weight of 340.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide is sourced from PubChem (CID 109451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).