methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate

C17H21N5O3 — CID 70719736

IUPACmethyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)C(C)n3cncn3)CC2)cc1
InChIInChI=1S/C17H21N5O3/c1-13(22-12-18-11-19-22)16(23)21-9-7-20(8-10-21)15-5-3-14(4-6-15)17(24)25-2/h3-6,11-13H,7-10H2,1-2H3
InChIKeyLDXKBPXNUGWIJM-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.97
Rot. Bonds4

About methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate

methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate (PubChem CID 70719736) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate
PubChem CID70719736
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)C(C)n3cncn3)CC2)cc1
InChIInChI=1S/C17H21N5O3/c1-13(22-12-18-11-19-22)16(23)21-9-7-20(8-10-21)15-5-3-14(4-6-15)17(24)25-2/h3-6,11-13H,7-10H2,1-2H3
InChIKeyLDXKBPXNUGWIJM-UHFFFAOYSA-N
XLogP0.97
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 36991296
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
2-[4-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 94128284
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 112733819
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 81482925
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
(2R)-1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95126734

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate (CID 70719736) is methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)C(C)n3cncn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate?
The InChIKey is LDXKBPXNUGWIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13(22-12-18-11-19-22)16(23)21-9-7-20(8-10-21)15-5-3-14(4-6-15)17(24)25-2/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate has a molecular weight of 343.39 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 70719736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).