2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid

C12H22N6O3 — CID 154905343

IUPAC2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
SMILESCC(C(=O)N1CCN(c2ncn[nH]2)CC1)N(C)C.O=CO
InChIInChI=1S/C11H20N6O.CH2O2/c1-9(15(2)3)10(18)16-4-6-17(7-5-16)11-12-8-13-14-11;2-1-3/h8-9H,4-7H2,1-3H3,(H,12,13,14);1H,(H,2,3)
InChIKeyBQLAXPJDVWXXAR-UHFFFAOYSA-N
MW298.35 g/mol
LogP-0.90
Rot. Bonds3

About 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid

2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid (PubChem CID 154905343) has the molecular formula C12H22N6O3 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
PubChem CID154905343
Molecular FormulaC12H22N6O3
Molecular Weight298.35 g/mol
Exact Mass298.18
IUPAC Name2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
SMILESCC(C(=O)N1CCN(c2ncn[nH]2)CC1)N(C)C.O=CO
InChIInChI=1S/C11H20N6O.CH2O2/c1-9(15(2)3)10(18)16-4-6-17(7-5-16)11-12-8-13-14-11;2-1-3/h8-9H,4-7H2,1-3H3,(H,12,13,14);1H,(H,2,3)
InChIKeyBQLAXPJDVWXXAR-UHFFFAOYSA-N
XLogP-0.90
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid with MolForge

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Related Compounds

(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 124756386
1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone
CID 171339698
(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
1-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxylic acid
CID 175941720
3-(1-methylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118794592
[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 119065485
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
CID 97202446
2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 125157593
[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 119061428

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid?
The IUPAC name of 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid (CID 154905343) is 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid.
What is the SMILES notation for 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid?
The canonical SMILES for 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid is CC(C(=O)N1CCN(c2ncn[nH]2)CC1)N(C)C.O=CO.
What is the InChIKey of 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid?
The InChIKey is BQLAXPJDVWXXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O.CH2O2/c1-9(15(2)3)10(18)16-4-6-17(7-5-16)11-12-8-13-14-11;2-1-3/h8-9H,4-7H2,1-3H3,(H,12,13,14);1H,(H,2,3).
What are the key properties of 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid?
2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid has a molecular weight of 298.35 g/mol, XLogP of -0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid is sourced from PubChem (CID 154905343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).