2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one

C7H4ClN5OS — CID 115000993

IUPAC2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cnnc(Cl)n2)[nH]1
InChIInChI=1S/C7H4ClN5OS/c8-6-12-5(3-10-13-6)15-7-9-2-1-4(14)11-7/h1-3H,(H,9,11,14)
InChIKeyXACYYKHORWYDSH-UHFFFAOYSA-N
MW241.66 g/mol
LogP0.76
Rot. Bonds2

About 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one

2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 115000993) has the molecular formula C7H4ClN5OS and a molecular weight of 241.66 g/mol. Its IUPAC name is 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID115000993
Molecular FormulaC7H4ClN5OS
Molecular Weight241.66 g/mol
Exact Mass240.98
IUPAC Name2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2cnnc(Cl)n2)[nH]1
InChIInChI=1S/C7H4ClN5OS/c8-6-12-5(3-10-13-6)15-7-9-2-1-4(14)11-7/h1-3H,(H,9,11,14)
InChIKeyXACYYKHORWYDSH-UHFFFAOYSA-N
XLogP0.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one (CID 115000993) is 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(Sc2cnnc(Cl)n2)[nH]1.
What is the InChIKey of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XACYYKHORWYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN5OS/c8-6-12-5(3-10-13-6)15-7-9-2-1-4(14)11-7/h1-3H,(H,9,11,14).
What are the key properties of 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one?
2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 241.66 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,2,4-triazin-5-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 115000993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).