(3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C20H20ClN3O5S — CID 1002085

IUPAC(3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1(C)C[C@@]2(C[C@](C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIInChI=1S/C20H20ClN3O5S/c1-18(2)9-20(15(26)28-18)10-19(3,29-16(20)27)13(25)8-30-17-22-14(23-24-17)11-6-4-5-7-12(11)21/h4-7H,8-10H2,1-3H3,(H,22,23,24)/t19-,20-/m1/s1
InChIKeyXEOOHATVIZIQPX-WOJBJXKFSA-N
MW449.92 g/mol
LogP3.20
Rot. Bonds5

About (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 1002085) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID1002085
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name(3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC1(C)C[C@@]2(C[C@](C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIInChI=1S/C20H20ClN3O5S/c1-18(2)9-20(15(26)28-18)10-19(3,29-16(20)27)13(25)8-30-17-22-14(23-24-17)11-6-4-5-7-12(11)21/h4-7H,8-10H2,1-3H3,(H,22,23,24)/t19-,20-/m1/s1
InChIKeyXEOOHATVIZIQPX-WOJBJXKFSA-N
XLogP3.20
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione with MolForge

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Related Compounds

(3S,5S)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 1002087
(3R,5R)-3-[2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 1409624
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
CID 92644523
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 22579634
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 92644752
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19060444
2-(2-chlorophenyl)-5-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644789
N-(3-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398766
2-chloro-N'-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 55310864
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 1002085) is (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC1(C)C[C@@]2(C[C@](C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is XEOOHATVIZIQPX-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-18(2)9-20(15(26)28-18)10-19(3,29-16(20)27)13(25)8-30-17-22-14(23-24-17)11-6-4-5-7-12(11)21/h4-7H,8-10H2,1-3H3,(H,22,23,24)/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 449.92 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,8,8-trimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 1002085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).