methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate

C17H20ClN3O3S — CID 87169050

IUPACmethyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate
SMILESCOC(=O)Sc1ncnn1CC(O)(c1ccccc1Cl)C(C)C1CC1
InChIInChI=1S/C17H20ClN3O3S/c1-11(12-7-8-12)17(23,13-5-3-4-6-14(13)18)9-21-15(19-10-20-21)25-16(22)24-2/h3-6,10-12,23H,7-9H2,1-2H3
InChIKeySBBHRHAGLOHYDL-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.72
Rot. Bonds6

About methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate

methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate (PubChem CID 87169050) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate.

Molecular Properties

Compound Namemethyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate
PubChem CID87169050
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Namemethyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate
SMILESCOC(=O)Sc1ncnn1CC(O)(c1ccccc1Cl)C(C)C1CC1
InChIInChI=1S/C17H20ClN3O3S/c1-11(12-7-8-12)17(23,13-5-3-4-6-14(13)18)9-21-15(19-10-20-21)25-16(22)24-2/h3-6,10-12,23H,7-9H2,1-2H3
InChIKeySBBHRHAGLOHYDL-UHFFFAOYSA-N
XLogP3.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate?
The IUPAC name of methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate (CID 87169050) is methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate.
What is the SMILES notation for methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate?
The canonical SMILES for methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate is COC(=O)Sc1ncnn1CC(O)(c1ccccc1Cl)C(C)C1CC1.
What is the InChIKey of methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate?
The InChIKey is SBBHRHAGLOHYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-11(12-7-8-12)17(23,13-5-3-4-6-14(13)18)9-21-15(19-10-20-21)25-16(22)24-2/h3-6,10-12,23H,7-9H2,1-2H3.
What are the key properties of methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate?
methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate has a molecular weight of 381.89 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[2-(2-chlorophenyl)-3-cyclopropyl-2-hydroxybutyl]-1,2,4-triazol-3-yl]sulfanylformate is sourced from PubChem (CID 87169050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).