3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

C14H18ClN3O2S — CID 60603758

IUPAC3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCCc2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C14H18ClN3O2S/c1-20-9-4-8-18-13(19)16-17-14(18)21-10-7-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)
InChIKeyRYOMQFOKOMEYPA-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.60
Rot. Bonds8

About 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one

3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 60603758) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID60603758
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOCCCn1c(SCCc2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C14H18ClN3O2S/c1-20-9-4-8-18-13(19)16-17-14(18)21-10-7-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)
InChIKeyRYOMQFOKOMEYPA-UHFFFAOYSA-N
XLogP2.60
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one (CID 60603758) is 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is COCCCn1c(SCCc2ccccc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RYOMQFOKOMEYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-20-9-4-8-18-13(19)16-17-14(18)21-10-7-11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3,(H,16,19).
What are the key properties of 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one?
3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 327.84 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60603758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).