3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione

C9H14N6O2S — CID 38655130

IUPAC3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCSc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C9H14N6O2S/c1-9(2)5(16)15(8(17)12-9)3-4-18-7-11-6(10)13-14-7/h3-4H2,1-2H3,(H,12,17)(H3,10,11,13,14)
InChIKeyBHJNFTDPRSKSAM-UHFFFAOYSA-N
MW270.32 g/mol
LogP-0.19
Rot. Bonds4

About 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 38655130) has the molecular formula C9H14N6O2S and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID38655130
Molecular FormulaC9H14N6O2S
Molecular Weight270.32 g/mol
Exact Mass270.09
IUPAC Name3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCSc2n[nH]c(N)n2)C1=O
InChIInChI=1S/C9H14N6O2S/c1-9(2)5(16)15(8(17)12-9)3-4-18-7-11-6(10)13-14-7/h3-4H2,1-2H3,(H,12,17)(H3,10,11,13,14)
InChIKeyBHJNFTDPRSKSAM-UHFFFAOYSA-N
XLogP-0.19
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 38655130) is 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CCSc2n[nH]c(N)n2)C1=O.
What is the InChIKey of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is BHJNFTDPRSKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2S/c1-9(2)5(16)15(8(17)12-9)3-4-18-7-11-6(10)13-14-7/h3-4H2,1-2H3,(H,12,17)(H3,10,11,13,14).
What are the key properties of 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 270.32 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 38655130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).