4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide

C17H33IN6S — CID 110935010

IUPAC4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCSc1nnc(CCC/N=C(\N)N2CCC(C)CC2)n1CC(C)C.I
InChIInChI=1S/C17H32N6S.HI/c1-13(2)12-23-15(20-21-17(23)24-4)6-5-9-19-16(18)22-10-7-14(3)8-11-22;/h13-14H,5-12H2,1-4H3,(H2,18,19);1H
InChIKeyWPGKCLQOUWRIQL-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.25
Rot. Bonds7

About 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide

4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 110935010) has the molecular formula C17H33IN6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID110935010
Molecular FormulaC17H33IN6S
Molecular Weight480.46 g/mol
Exact Mass480.15
IUPAC Name4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide
SMILESCSc1nnc(CCC/N=C(\N)N2CCC(C)CC2)n1CC(C)C.I
InChIInChI=1S/C17H32N6S.HI/c1-13(2)12-23-15(20-21-17(23)24-4)6-5-9-19-16(18)22-10-7-14(3)8-11-22;/h13-14H,5-12H2,1-4H3,(H2,18,19);1H
InChIKeyWPGKCLQOUWRIQL-UHFFFAOYSA-N
XLogP3.25
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide
CID 111734181
1,1,3,3-tetramethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069882
ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157476
1-(3-methylbutyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111069836
N'-methyl-3-(2-methylpropyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734760
3-benzyl-N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724730
4-methyl-N'-(4-methylpentyl)piperidine-1-carboximidamide
CID 110919808
1-cyclohexyl-3-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 110959045
2-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 83886429
1-(2-methoxyethyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 110935005
ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155041
2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111069903

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide (CID 110935010) is 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide is CSc1nnc(CCC/N=C(\N)N2CCC(C)CC2)n1CC(C)C.I.
What is the InChIKey of 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is WPGKCLQOUWRIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6S.HI/c1-13(2)12-23-15(20-21-17(23)24-4)6-5-9-19-16(18)22-10-7-14(3)8-11-22;/h13-14H,5-12H2,1-4H3,(H2,18,19);1H.
What are the key properties of 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide?
4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 480.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110935010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).