3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H13N3O3S2 — CID 107786479

IUPAC3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(C#CCCO)cs1
InChIInChI=1S/C13H13N3O3S2/c1-16-13(14-11(18)12(19)15-16)21-8-10-6-9(7-20-10)4-2-3-5-17/h6-7,17H,3,5,8H2,1H3,(H,15,19)
InChIKeyRHDPQOVORIIDEB-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.56
Rot. Bonds4

About 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786479) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786479
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(C#CCCO)cs1
InChIInChI=1S/C13H13N3O3S2/c1-16-13(14-11(18)12(19)15-16)21-8-10-6-9(7-20-10)4-2-3-5-17/h6-7,17H,3,5,8H2,1H3,(H,15,19)
InChIKeyRHDPQOVORIIDEB-UHFFFAOYSA-N
XLogP0.56
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786479) is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1cc(C#CCCO)cs1.
What is the InChIKey of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is RHDPQOVORIIDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-16-13(14-11(18)12(19)15-16)21-8-10-6-9(7-20-10)4-2-3-5-17/h6-7,17H,3,5,8H2,1H3,(H,15,19).
What are the key properties of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 323.40 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).