4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C18H24IN7O — CID 119159998

IUPAC4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(-n2cncn2)c1)N1CCN(C2CC2)C(=O)C1.I
InChIInChI=1S/C18H23N7O.HI/c1-19-18(23-7-8-24(15-5-6-15)17(26)11-23)21-10-14-3-2-4-16(9-14)25-13-20-12-22-25;/h2-4,9,12-13,15H,5-8,10-11H2,1H3,(H,19,21);1H
InChIKeyNFGNSBBTZMSRNI-UHFFFAOYSA-N
MW481.34 g/mol
LogP1.27
Rot. Bonds4

About 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119159998) has the molecular formula C18H24IN7O and a molecular weight of 481.34 g/mol. Its IUPAC name is 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119159998
Molecular FormulaC18H24IN7O
Molecular Weight481.34 g/mol
Exact Mass481.11
IUPAC Name4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(-n2cncn2)c1)N1CCN(C2CC2)C(=O)C1.I
InChIInChI=1S/C18H23N7O.HI/c1-19-18(23-7-8-24(15-5-6-15)17(26)11-23)21-10-14-3-2-4-16(9-14)25-13-20-12-22-25;/h2-4,9,12-13,15H,5-8,10-11H2,1H3,(H,19,21);1H
InChIKeyNFGNSBBTZMSRNI-UHFFFAOYSA-N
XLogP1.27
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 119159998) is 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(-n2cncn2)c1)N1CCN(C2CC2)C(=O)C1.I.
What is the InChIKey of 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NFGNSBBTZMSRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O.HI/c1-19-18(23-7-8-24(15-5-6-15)17(26)11-23)21-10-14-3-2-4-16(9-14)25-13-20-12-22-25;/h2-4,9,12-13,15H,5-8,10-11H2,1H3,(H,19,21);1H.
What are the key properties of 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 481.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119159998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).