3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H21N5O3 — CID 157018092

IUPAC3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOCCN1CCN(C(=O)CCc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H21N5O3/c1-20-9-8-16-4-6-17(7-5-16)11(18)3-2-10-13-12(19)15-14-10/h2-9H2,1H3,(H2,13,14,15,19)
InChIKeyJNTSYXBMERPRJE-UHFFFAOYSA-N
MW283.33 g/mol
LogP-1.18
Rot. Bonds6

About 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 157018092) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID157018092
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOCCN1CCN(C(=O)CCc2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C12H21N5O3/c1-20-9-8-16-4-6-17(7-5-16)11(18)3-2-10-13-12(19)15-14-10/h2-9H2,1H3,(H2,13,14,15,19)
InChIKeyJNTSYXBMERPRJE-UHFFFAOYSA-N
XLogP-1.18
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 157018092) is 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is COCCN1CCN(C(=O)CCc2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JNTSYXBMERPRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-20-9-8-16-4-6-17(7-5-16)11(18)3-2-10-13-12(19)15-14-10/h2-9H2,1H3,(H2,13,14,15,19).
What are the key properties of 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of -1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 157018092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).