methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

C12H17N5O4S — CID 7859869

IUPACmethyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nncn1C
InChIInChI=1S/C12H17N5O4S/c1-16-7-14-15-12(16)22-6-9(18)17-4-3-13-11(20)8(17)5-10(19)21-2/h7-8H,3-6H2,1-2H3,(H,13,20)/t8-/m0/s1
InChIKeyHNJHGNBBTWTHBN-QMMMGPOBSA-N
MW327.37 g/mol
LogP-1.20
Rot. Bonds5

About methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 7859869) has the molecular formula C12H17N5O4S and a molecular weight of 327.37 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID7859869
Molecular FormulaC12H17N5O4S
Molecular Weight327.37 g/mol
Exact Mass327.10
IUPAC Namemethyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nncn1C
InChIInChI=1S/C12H17N5O4S/c1-16-7-14-15-12(16)22-6-9(18)17-4-3-13-11(20)8(17)5-10(19)21-2/h7-8H,3-6H2,1-2H3,(H,13,20)/t8-/m0/s1
InChIKeyHNJHGNBBTWTHBN-QMMMGPOBSA-N
XLogP-1.20
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 7859869) is methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nncn1C.
What is the InChIKey of methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is HNJHGNBBTWTHBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N5O4S/c1-16-7-14-15-12(16)22-6-9(18)17-4-3-13-11(20)8(17)5-10(19)21-2/h7-8H,3-6H2,1-2H3,(H,13,20)/t8-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 327.37 g/mol, XLogP of -1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 7859869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).