3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C21H31IN8 — CID 111414614

IUPAC3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H30N8.HI/c1-5-6-12-22-21(23-14-20-26-25-17(2)28(20)4)27(3)15-18-13-24-29(16-18)19-10-8-7-9-11-19;/h7-11,13,16H,5-6,12,14-15H2,1-4H3,(H,22,23);1H
InChIKeyXQNDOTQRZBHMMA-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.30
Rot. Bonds8

About 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111414614) has the molecular formula C21H31IN8 and a molecular weight of 522.44 g/mol. Its IUPAC name is 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111414614
Molecular FormulaC21H31IN8
Molecular Weight522.44 g/mol
Exact Mass522.17
IUPAC Name3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C21H30N8.HI/c1-5-6-12-22-21(23-14-20-26-25-17(2)28(20)4)27(3)15-18-13-24-29(16-18)19-10-8-7-9-11-19;/h7-11,13,16H,5-6,12,14-15H2,1-4H3,(H,22,23);1H
InChIKeyXQNDOTQRZBHMMA-UHFFFAOYSA-N
XLogP3.30
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
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
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274408
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine
CID 111375854
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 30694058
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 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) is 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XQNDOTQRZBHMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8.HI/c1-5-6-12-22-21(23-14-20-26-25-17(2)28(20)4)27(3)15-18-13-24-29(16-18)19-10-8-7-9-11-19;/h7-11,13,16H,5-6,12,14-15H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).