(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C14H15BrN3O3S- — CID 6971992

IUPAC(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCn1c(COc2ccc(Br)cc2)nnc1S[C@H](C)C(=O)[O-]
InChIInChI=1S/C14H16BrN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9(2)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)/p-1/t9-/m1/s1
InChIKeyPCQDXHJRIUDWMW-SECBINFHSA-M
MW385.26 g/mol
LogP1.87
Rot. Bonds7

About (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 6971992) has the molecular formula C14H15BrN3O3S- and a molecular weight of 385.26 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID6971992
Molecular FormulaC14H15BrN3O3S-
Molecular Weight385.26 g/mol
Exact Mass384.00
IUPAC Name(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCn1c(COc2ccc(Br)cc2)nnc1S[C@H](C)C(=O)[O-]
InChIInChI=1S/C14H16BrN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9(2)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)/p-1/t9-/m1/s1
InChIKeyPCQDXHJRIUDWMW-SECBINFHSA-M
XLogP1.87
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1163274
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864388
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4063571
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7119987
(2R)-2-[[5-[(4-methylphenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6969982
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40649977
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531
(2R)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008192
dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 21166704
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 6971992) is (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCn1c(COc2ccc(Br)cc2)nnc1S[C@H](C)C(=O)[O-].
What is the InChIKey of (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is PCQDXHJRIUDWMW-SECBINFHSA-M. The full InChI is InChI=1S/C14H16BrN3O3S/c1-3-18-12(8-21-11-6-4-10(15)5-7-11)16-17-14(18)22-9(2)13(19)20/h4-7,9H,3,8H2,1-2H3,(H,19,20)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 385.26 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 6971992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).