N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile

C33H47N13O — CID 172938760

IUPACN'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESC.Cc1nc(/C(N)=N/O)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(C#N)nn1Cc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C16H23N7O.C16H20N6.CH4/c1-12-18-16(15(17)20-24)19-23(12)11-13-4-3-5-14(10-13)22-8-6-21(2)7-9-22;1-13-18-16(11-17)19-22(13)12-14-4-3-5-15(10-14)21-8-6-20(2)7-9-21;/h3-5,10,24H,6-9,11H2,1-2H3,(H2,17,20);3-5,10H,6-9,12H2,1-2H3;1H4
InChIKeyYODYGRJEIVERBA-UHFFFAOYSA-N
MW641.83 g/mol
LogP2.38
Rot. Bonds7

About N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile

N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 172938760) has the molecular formula C33H47N13O and a molecular weight of 641.83 g/mol. Its IUPAC name is N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound NameN'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID172938760
Molecular FormulaC33H47N13O
Molecular Weight641.83 g/mol
Exact Mass641.40
IUPAC NameN'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESC.Cc1nc(/C(N)=N/O)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(C#N)nn1Cc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C16H23N7O.C16H20N6.CH4/c1-12-18-16(15(17)20-24)19-23(12)11-13-4-3-5-14(10-13)22-8-6-21(2)7-9-22;1-13-18-16(11-17)19-22(13)12-14-4-3-5-15(10-14)21-8-6-20(2)7-9-21;/h3-5,10,24H,6-9,11H2,1-2H3,(H2,17,20);3-5,10H,6-9,12H2,1-2H3;1H4
InChIKeyYODYGRJEIVERBA-UHFFFAOYSA-N
XLogP2.38
TPSA156.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile (CID 172938760) is N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile is C.Cc1nc(/C(N)=N/O)nn1Cc1cccc(N2CCN(C)CC2)c1.Cc1nc(C#N)nn1Cc1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is YODYGRJEIVERBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O.C16H20N6.CH4/c1-12-18-16(15(17)20-24)19-23(12)11-13-4-3-5-14(10-13)22-8-6-21(2)7-9-22;1-13-18-16(11-17)19-22(13)12-14-4-3-5-15(10-14)21-8-6-20(2)7-9-21;/h3-5,10,24H,6-9,11H2,1-2H3,(H2,17,20);3-5,10H,6-9,12H2,1-2H3;1H4.
What are the key properties of N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile?
N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 641.83 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboximidamide;methane;5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 172938760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).