3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H16ClN3O2S — CID 96560390

IUPAC3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC[C@@H](O)c2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C13H16ClN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-5-3-4-6-10(9)14/h3-6,11,18H,2,7-8H2,1H3,(H,15,19)/t11-/m1/s1
InChIKeyKVLFEHGJZZNAFV-LLVKDONJSA-N
MW313.81 g/mol
LogP2.46
Rot. Bonds6

About 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 96560390) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID96560390
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SC[C@@H](O)c2ccccc2Cl)n[nH]c1=O
InChIInChI=1S/C13H16ClN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-5-3-4-6-10(9)14/h3-6,11,18H,2,7-8H2,1H3,(H,15,19)/t11-/m1/s1
InChIKeyKVLFEHGJZZNAFV-LLVKDONJSA-N
XLogP2.46
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 96560390) is 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SC[C@@H](O)c2ccccc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KVLFEHGJZZNAFV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-5-3-4-6-10(9)14/h3-6,11,18H,2,7-8H2,1H3,(H,15,19)/t11-/m1/s1.
What are the key properties of 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 313.81 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 96560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).