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

C19H19ClN4O2S — CID 1151948

IUPAC3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c20-15-6-8-16(9-7-15)21-12-17-22-23-19(27-11-10-18(25)26)24(17)13-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,25,26)
InChIKeyGGPDKJXUIPLKRE-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.16
Rot. Bonds9

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

3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1151948) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1151948
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C19H19ClN4O2S/c20-15-6-8-16(9-7-15)21-12-17-22-23-19(27-11-10-18(25)26)24(17)13-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,25,26)
InChIKeyGGPDKJXUIPLKRE-UHFFFAOYSA-N
XLogP4.16
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1151948) is 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is GGPDKJXUIPLKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-15-6-8-16(9-7-15)21-12-17-22-23-19(27-11-10-18(25)26)24(17)13-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,25,26).
What are the key properties of 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 402.91 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-[(4-chloroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1151948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).