(3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one

C13H21N5O3 — CID 164639741

IUPAC(3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)NCCN1C(=O)c1cn(CCOC)nn1
InChIInChI=1S/C13H21N5O3/c1-3-4-11-12(19)14-5-6-18(11)13(20)10-9-17(16-15-10)7-8-21-2/h9,11H,3-8H2,1-2H3,(H,14,19)/t11-/m0/s1
InChIKeyPFYVHEDPJHHIFX-NSHDSACASA-N
MW295.34 g/mol
LogP-0.33
Rot. Bonds6

About (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one

(3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one (PubChem CID 164639741) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one
PubChem CID164639741
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name(3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)NCCN1C(=O)c1cn(CCOC)nn1
InChIInChI=1S/C13H21N5O3/c1-3-4-11-12(19)14-5-6-18(11)13(20)10-9-17(16-15-10)7-8-21-2/h9,11H,3-8H2,1-2H3,(H,14,19)/t11-/m0/s1
InChIKeyPFYVHEDPJHHIFX-NSHDSACASA-N
XLogP-0.33
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one?
The IUPAC name of (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one (CID 164639741) is (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one?
The canonical SMILES for (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one is CCC[C@H]1C(=O)NCCN1C(=O)c1cn(CCOC)nn1.
What is the InChIKey of (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one?
The InChIKey is PFYVHEDPJHHIFX-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-4-11-12(19)14-5-6-18(11)13(20)10-9-17(16-15-10)7-8-21-2/h9,11H,3-8H2,1-2H3,(H,14,19)/t11-/m0/s1.
What are the key properties of (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one?
(3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one has a molecular weight of 295.34 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(2-methoxyethyl)triazole-4-carbonyl]-3-propylpiperazin-2-one is sourced from PubChem (CID 164639741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).