ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate

C12H18N4O4S — CID 107786645

IUPACethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(Sc2nc(=O)c(=O)[nH]n2C)C1
InChIInChI=1S/C12H18N4O4S/c1-3-20-10(19)12(13)5-4-7(6-12)21-11-14-8(17)9(18)15-16(11)2/h7H,3-6,13H2,1-2H3,(H,15,18)
InChIKeyNZXYFSHIRNLZTQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.63
Rot. Bonds4

About ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate

ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate (PubChem CID 107786645) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate
PubChem CID107786645
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Nameethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(Sc2nc(=O)c(=O)[nH]n2C)C1
InChIInChI=1S/C12H18N4O4S/c1-3-20-10(19)12(13)5-4-7(6-12)21-11-14-8(17)9(18)15-16(11)2/h7H,3-6,13H2,1-2H3,(H,15,18)
InChIKeyNZXYFSHIRNLZTQ-UHFFFAOYSA-N
XLogP-0.63
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate (CID 107786645) is ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate is CCOC(=O)C1(N)CCC(Sc2nc(=O)c(=O)[nH]n2C)C1.
What is the InChIKey of ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate?
The InChIKey is NZXYFSHIRNLZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-3-20-10(19)12(13)5-4-7(6-12)21-11-14-8(17)9(18)15-16(11)2/h7H,3-6,13H2,1-2H3,(H,15,18).
What are the key properties of ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate?
ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate has a molecular weight of 314.37 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 107786645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).