3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C9H10ClN5OS — CID 62883076

IUPAC3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(Cl)ncn2)n[nH]c1=O
InChIInChI=1S/C9H10ClN5OS/c1-5(2)15-8(16)13-14-9(15)17-7-3-6(10)11-4-12-7/h3-5H,1-2H3,(H,13,16)
InChIKeySGGSJGAYPYNDKI-UHFFFAOYSA-N
MW271.73 g/mol
LogP1.75
Rot. Bonds3

About 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883076) has the molecular formula C9H10ClN5OS and a molecular weight of 271.73 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883076
Molecular FormulaC9H10ClN5OS
Molecular Weight271.73 g/mol
Exact Mass271.03
IUPAC Name3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(Cl)ncn2)n[nH]c1=O
InChIInChI=1S/C9H10ClN5OS/c1-5(2)15-8(16)13-14-9(15)17-7-3-6(10)11-4-12-7/h3-5H,1-2H3,(H,13,16)
InChIKeySGGSJGAYPYNDKI-UHFFFAOYSA-N
XLogP1.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883076) is 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2cc(Cl)ncn2)n[nH]c1=O.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is SGGSJGAYPYNDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5OS/c1-5(2)15-8(16)13-14-9(15)17-7-3-6(10)11-4-12-7/h3-5H,1-2H3,(H,13,16).
What are the key properties of 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 271.73 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).