2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate

C20H25Cl2N3O3S — CID 20677595

IUPAC2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate
SMILESCCC(C)COC(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C20H25Cl2N3O3S/c1-3-14(2)11-28-18(26)29-17-23-13-24-25(17)12-20(27,19(22)8-9-19)10-15-6-4-5-7-16(15)21/h4-7,13-14,27H,3,8-12H2,1-2H3
InChIKeyBRGKHWDKRHRUMU-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.95
Rot. Bonds9

About 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate

2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate (PubChem CID 20677595) has the molecular formula C20H25Cl2N3O3S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate.

Molecular Properties

Compound Name2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate
PubChem CID20677595
Molecular FormulaC20H25Cl2N3O3S
Molecular Weight458.41 g/mol
Exact Mass457.10
IUPAC Name2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate
SMILESCCC(C)COC(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1
InChIInChI=1S/C20H25Cl2N3O3S/c1-3-14(2)11-28-18(26)29-17-23-13-24-25(17)12-20(27,19(22)8-9-19)10-15-6-4-5-7-16(15)21/h4-7,13-14,27H,3,8-12H2,1-2H3
InChIKeyBRGKHWDKRHRUMU-UHFFFAOYSA-N
XLogP4.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate?
The IUPAC name of 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate (CID 20677595) is 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate.
What is the SMILES notation for 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate?
The canonical SMILES for 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate is CCC(C)COC(=O)Sc1ncnn1CC(O)(Cc1ccccc1Cl)C1(Cl)CC1.
What is the InChIKey of 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate?
The InChIKey is BRGKHWDKRHRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O3S/c1-3-14(2)11-28-18(26)29-17-23-13-24-25(17)12-20(27,19(22)8-9-19)10-15-6-4-5-7-16(15)21/h4-7,13-14,27H,3,8-12H2,1-2H3.
What are the key properties of 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate?
2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate has a molecular weight of 458.41 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl [2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2,4-triazol-3-yl]sulfanylformate is sourced from PubChem (CID 20677595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).