2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C22H24ClN3O3S — CID 2979398

IUPAC2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(Cc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-14(2)29-19-10-9-17(11-18(19)23)12-20-24-25-22(30-15(3)21(27)28)26(20)13-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)
InChIKeyJFVSFHZSNFIDLJ-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.92
Rot. Bonds9

About 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 2979398) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID2979398
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(Cc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-14(2)29-19-10-9-17(11-18(19)23)12-20-24-25-22(30-15(3)21(27)28)26(20)13-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)
InChIKeyJFVSFHZSNFIDLJ-UHFFFAOYSA-N
XLogP4.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1256889
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898
(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2292287
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
(2S)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 1328923
(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 7681739
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 2979398) is 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is CC(C)Oc1ccc(Cc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is JFVSFHZSNFIDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-14(2)29-19-10-9-17(11-18(19)23)12-20-24-25-22(30-15(3)21(27)28)26(20)13-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 445.97 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 2979398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).