3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C12H14ClN3O2S — CID 63835860

IUPAC3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cccc(Cl)c2CO)n[nH]c1=O
InChIInChI=1S/C12H14ClN3O2S/c1-2-6-16-11(18)14-15-12(16)19-10-5-3-4-9(13)8(10)7-17/h3-5,17H,2,6-7H2,1H3,(H,14,18)
InChIKeyZPAWFUFWOTUVSN-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.28
Rot. Bonds5

About 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63835860) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63835860
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cccc(Cl)c2CO)n[nH]c1=O
InChIInChI=1S/C12H14ClN3O2S/c1-2-6-16-11(18)14-15-12(16)19-10-5-3-4-9(13)8(10)7-17/h3-5,17H,2,6-7H2,1H3,(H,14,18)
InChIKeyZPAWFUFWOTUVSN-UHFFFAOYSA-N
XLogP2.28
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 63835860) is 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2cccc(Cl)c2CO)n[nH]c1=O.
What is the InChIKey of 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZPAWFUFWOTUVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-2-6-16-11(18)14-15-12(16)19-10-5-3-4-9(13)8(10)7-17/h3-5,17H,2,6-7H2,1H3,(H,14,18).
What are the key properties of 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 299.78 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63835860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).