3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H10ClN5OS — CID 62883949

IUPAC3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nnc(Cl)c3ccccc23)n[nH]c1=O
InChIInChI=1S/C12H10ClN5OS/c1-2-18-11(19)16-17-12(18)20-10-8-6-4-3-5-7(8)9(13)14-15-10/h3-6H,2H2,1H3,(H,16,19)
InChIKeyAHAJGDOEASGDJR-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.34
Rot. Bonds3

About 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883949) has the molecular formula C12H10ClN5OS and a molecular weight of 307.77 g/mol. Its IUPAC name is 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883949
Molecular FormulaC12H10ClN5OS
Molecular Weight307.77 g/mol
Exact Mass307.03
IUPAC Name3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2nnc(Cl)c3ccccc23)n[nH]c1=O
InChIInChI=1S/C12H10ClN5OS/c1-2-18-11(19)16-17-12(18)20-10-8-6-4-3-5-7(8)9(13)14-15-10/h3-6H,2H2,1H3,(H,16,19)
InChIKeyAHAJGDOEASGDJR-UHFFFAOYSA-N
XLogP2.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-chloro-5-ethylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63732919
3-[(6-chloro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63588823
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
4-chloro-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpyrimidine-5-carbaldehyde
CID 80726197
3-(2-aminoquinazolin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80883153
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883600
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 102988910
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 60702126
3-[(3-acetyl-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 114055722
4-ethyl-3-[2-(propylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807391
4-ethyl-3-[2-[1-(propylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883946

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883949) is 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2nnc(Cl)c3ccccc23)n[nH]c1=O.
What is the InChIKey of 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is AHAJGDOEASGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS/c1-2-18-11(19)16-17-12(18)20-10-8-6-4-3-5-7(8)9(13)14-15-10/h3-6H,2H2,1H3,(H,16,19).
What are the key properties of 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.77 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophthalazin-1-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).