1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C14H20N6 — CID 111071801

IUPAC1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCN(C)C(=NCc1ccc(-n2cncn2)cc1)N(C)C
InChIInChI=1S/C14H20N6/c1-18(2)14(19(3)4)16-9-12-5-7-13(8-6-12)20-11-15-10-17-20/h5-8,10-11H,9H2,1-4H3
InChIKeyACNRYRUAUBPMOT-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.25
Rot. Bonds3

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

1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111071801) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111071801
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESCN(C)C(=NCc1ccc(-n2cncn2)cc1)N(C)C
InChIInChI=1S/C14H20N6/c1-18(2)14(19(3)4)16-9-12-5-7-13(8-6-12)20-11-15-10-17-20/h5-8,10-11H,9H2,1-4H3
InChIKeyACNRYRUAUBPMOT-UHFFFAOYSA-N
XLogP1.25
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
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

4-methyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 110920726
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111247965
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111258921
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110939889
3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670122
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549
1-cyclopentyl-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110990290
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111071801) is 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is CN(C)C(=NCc1ccc(-n2cncn2)cc1)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is ACNRYRUAUBPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-18(2)14(19(3)4)16-9-12-5-7-13(8-6-12)20-11-15-10-17-20/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 272.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111071801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).