methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

C18H16ClN3O2S — CID 41038186

IUPACmethyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCOC(=O)[C@H](Sc1nncn1-c1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H16ClN3O2S/c1-12-8-9-14(10-15(12)19)22-11-20-21-18(22)25-16(17(23)24-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m1/s1
InChIKeyQAKPDLRXSKYRBK-MRXNPFEDSA-N
MW373.87 g/mol
LogP4.24
Rot. Bonds5

About methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (PubChem CID 41038186) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
PubChem CID41038186
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Namemethyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCOC(=O)[C@H](Sc1nncn1-c1ccc(C)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H16ClN3O2S/c1-12-8-9-14(10-15(12)19)22-11-20-21-18(22)25-16(17(23)24-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m1/s1
InChIKeyQAKPDLRXSKYRBK-MRXNPFEDSA-N
XLogP4.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate with MolForge

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645426
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46646466
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488280
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42988138
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
methyl 2-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40583408
methyl 3-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 40583440
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (CID 41038186) is methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is COC(=O)[C@H](Sc1nncn1-c1ccc(C)c(Cl)c1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The InChIKey is QAKPDLRXSKYRBK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-12-8-9-14(10-15(12)19)22-11-20-21-18(22)25-16(17(23)24-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate has a molecular weight of 373.87 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 41038186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).