1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C19H26N8 — CID 111950827

IUPAC1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H26N8/c1-5-21-19(23-11-18-14(2)25-26(4)15(18)3)22-10-16-6-8-17(9-7-16)27-13-20-12-24-27/h6-9,12-13H,5,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyDPYWAWOJGQFNSO-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.87
Rot. Bonds6

About 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950827) has the molecular formula C19H26N8 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111950827
Molecular FormulaC19H26N8
Molecular Weight366.47 g/mol
Exact Mass366.23
IUPAC Name1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H26N8/c1-5-21-19(23-11-18-14(2)25-26(4)15(18)3)22-10-16-6-8-17(9-7-16)27-13-20-12-24-27/h6-9,12-13H,5,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyDPYWAWOJGQFNSO-UHFFFAOYSA-N
XLogP1.87
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111181513
1-ethyl-2-(furan-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151583
1-ethyl-3-(thiophen-2-ylmethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111258921
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952882
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
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952055
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111951549
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950827) is 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is DPYWAWOJGQFNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8/c1-5-21-19(23-11-18-14(2)25-26(4)15(18)3)22-10-16-6-8-17(9-7-16)27-13-20-12-24-27/h6-9,12-13H,5,10-11H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).