N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide

C11H23N6O+ — CID 144934550

IUPACN-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NCC2=CN(C)[NH2+]N2)CC1
InChIInChI=1S/C11H22N6O/c1-15-3-5-17(6-4-15)9-11(18)12-7-10-8-16(2)14-13-10/h8,13-14H,3-7,9H2,1-2H3,(H,12,18)/p+1
InChIKeyXVDARNBKNBHEQQ-UHFFFAOYSA-O
MW255.35 g/mol
LogP-2.88
Rot. Bonds4

About N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 144934550) has the molecular formula C11H23N6O+ and a molecular weight of 255.35 g/mol. Its IUPAC name is N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID144934550
Molecular FormulaC11H23N6O+
Molecular Weight255.35 g/mol
Exact Mass255.19
IUPAC NameN-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NCC2=CN(C)[NH2+]N2)CC1
InChIInChI=1S/C11H22N6O/c1-15-3-5-17(6-4-15)9-11(18)12-7-10-8-16(2)14-13-10/h8,13-14H,3-7,9H2,1-2H3,(H,12,18)/p+1
InChIKeyXVDARNBKNBHEQQ-UHFFFAOYSA-O
XLogP-2.88
TPSA67.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 5-2.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 144934550) is N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)NCC2=CN(C)[NH2+]N2)CC1.
What is the InChIKey of N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is XVDARNBKNBHEQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N6O/c1-15-3-5-17(6-4-15)9-11(18)12-7-10-8-16(2)14-13-10/h8,13-14H,3-7,9H2,1-2H3,(H,12,18)/p+1.
What are the key properties of N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 255.35 g/mol, XLogP of -2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)methyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 144934550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).