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

C12H17N5O2S — CID 107786558

IUPAC1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1SCCC1CCCC1(N)C#N
InChIInChI=1S/C12H17N5O2S/c1-17-11(15-9(18)10(19)16-17)20-6-4-8-3-2-5-12(8,14)7-13/h8H,2-6,14H2,1H3,(H,16,19)
InChIKeyVRDZQJHOFARGCY-UHFFFAOYSA-N
MW295.37 g/mol
LogP-0.03
Rot. Bonds4

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

1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile (PubChem CID 107786558) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
PubChem CID107786558
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1SCCC1CCCC1(N)C#N
InChIInChI=1S/C12H17N5O2S/c1-17-11(15-9(18)10(19)16-17)20-6-4-8-3-2-5-12(8,14)7-13/h8H,2-6,14H2,1H3,(H,16,19)
InChIKeyVRDZQJHOFARGCY-UHFFFAOYSA-N
XLogP-0.03
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile (CID 107786558) is 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile is Cn1[nH]c(=O)c(=O)nc1SCCC1CCCC1(N)C#N.
What is the InChIKey of 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
The InChIKey is VRDZQJHOFARGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-17-11(15-9(18)10(19)16-17)20-6-4-8-3-2-5-12(8,14)7-13/h8H,2-6,14H2,1H3,(H,16,19).
What are the key properties of 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 107786558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).