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

C22H24ClN3O3S — CID 1256889

IUPAC(2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(Cc2nnc(S[C@H](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)/t15-/m1/s1
InChIKeyJFVSFHZSNFIDLJ-OAHLLOKOSA-N
MW445.97 g/mol
LogP4.92
Rot. Bonds9

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

(2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1256889) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is (2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1256889
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name(2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCC(C)Oc1ccc(Cc2nnc(S[C@H](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)/t15-/m1/s1
InChIKeyJFVSFHZSNFIDLJ-OAHLLOKOSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1256889) is (2R)-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 (2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-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(S[C@H](C)C(=O)O)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of (2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is JFVSFHZSNFIDLJ-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-benzyl-5-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
(2R)-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 (2R)-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 1256889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).