2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine

C20H26N8 — CID 111414613

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H26N8/c1-5-11-21-20(22-13-19-25-24-16(2)27(19)4)26(3)14-17-12-23-28(15-17)18-9-7-6-8-10-18/h5-10,12,15H,1,11,13-14H2,2-4H3,(H,21,22)
InChIKeyBTQVRKOCHKLRNF-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.07
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 111414613) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine
PubChem CID111414613
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H26N8/c1-5-11-21-20(22-13-19-25-24-16(2)27(19)4)26(3)14-17-12-23-28(15-17)18-9-7-6-8-10-18/h5-10,12,15H,1,11,13-14H2,2-4H3,(H,21,22)
InChIKeyBTQVRKOCHKLRNF-UHFFFAOYSA-N
XLogP2.07
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414614
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 111272871
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111272870
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 111282673
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylguanidine
CID 111419239
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111009724
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methyl-3-prop-2-enylguanidine
CID 109391044
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367252
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine (CID 111414613) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is BTQVRKOCHKLRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-5-11-21-20(22-13-19-25-24-16(2)27(19)4)26(3)14-17-12-23-28(15-17)18-9-7-6-8-10-18/h5-10,12,15H,1,11,13-14H2,2-4H3,(H,21,22).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 378.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111414613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).