S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane

C17H21Cl2N3O2S — CID 160598702

IUPACS-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane
SMILESC.CC(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C16H17Cl2N3O2S.CH4/c1-11(22)24-14-19-10-20-21(14)9-16(23,15(18)6-7-15)8-12-4-2-3-5-13(12)17;/h2-5,10,23H,6-9H2,1H3;1H4
InChIKeyRDZFSFMJDNXHSY-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.95
Rot. Bonds6

About S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane

S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane (PubChem CID 160598702) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane.

Molecular Properties

Compound NameS-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane
PubChem CID160598702
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC NameS-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane
SMILESC.CC(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C16H17Cl2N3O2S.CH4/c1-11(22)24-14-19-10-20-21(14)9-16(23,15(18)6-7-15)8-12-4-2-3-5-13(12)17;/h2-5,10,23H,6-9H2,1H3;1H4
InChIKeyRDZFSFMJDNXHSY-UHFFFAOYSA-N
XLogP3.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane?
The IUPAC name of S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane (CID 160598702) is S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane.
What is the SMILES notation for S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane?
The canonical SMILES for S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane is C.CC(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1.
What is the InChIKey of S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane?
The InChIKey is RDZFSFMJDNXHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S.CH4/c1-11(22)24-14-19-10-20-21(14)9-16(23,15(18)6-7-15)8-12-4-2-3-5-13(12)17;/h2-5,10,23H,6-9H2,1H3;1H4.
What are the key properties of S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane?
S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane has a molecular weight of 402.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl] ethanethioate;methane is sourced from PubChem (CID 160598702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).