3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C7H9N7O2S2 — CID 107782404

IUPAC3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1nnc(NN)s1
InChIInChI=1S/C7H9N7O2S2/c1-14-7(9-4(15)5(16)13-14)17-2-3-11-12-6(10-8)18-3/h2,8H2,1H3,(H,10,12)(H,13,16)
InChIKeySMKDVNCLTMLECC-UHFFFAOYSA-N
MW287.33 g/mol
LogP-1.10
Rot. Bonds4

About 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107782404) has the molecular formula C7H9N7O2S2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107782404
Molecular FormulaC7H9N7O2S2
Molecular Weight287.33 g/mol
Exact Mass287.03
IUPAC Name3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1nnc(NN)s1
InChIInChI=1S/C7H9N7O2S2/c1-14-7(9-4(15)5(16)13-14)17-2-3-11-12-6(10-8)18-3/h2,8H2,1H3,(H,10,12)(H,13,16)
InChIKeySMKDVNCLTMLECC-UHFFFAOYSA-N
XLogP-1.10
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107782404) is 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1nnc(NN)s1.
What is the InChIKey of 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is SMKDVNCLTMLECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7O2S2/c1-14-7(9-4(15)5(16)13-14)17-2-3-11-12-6(10-8)18-3/h2,8H2,1H3,(H,10,12)(H,13,16).
What are the key properties of 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 287.33 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107782404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).