2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H19ClN4O2S — CID 1151867

IUPAC2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(NCc2nnc(SCC(=O)O)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C19H19ClN4O2S/c1-13-7-8-15(9-16(13)20)21-10-17-22-23-19(27-12-18(25)26)24(17)11-14-5-3-2-4-6-14/h2-9,21H,10-12H2,1H3,(H,25,26)
InChIKeySOJJNUHFMSSACN-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.08
Rot. Bonds8

About 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1151867) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1151867
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccc(NCc2nnc(SCC(=O)O)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C19H19ClN4O2S/c1-13-7-8-15(9-16(13)20)21-10-17-22-23-19(27-12-18(25)26)24(17)11-14-5-3-2-4-6-14/h2-9,21H,10-12H2,1H3,(H,25,26)
InChIKeySOJJNUHFMSSACN-UHFFFAOYSA-N
XLogP4.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1151867) is 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccc(NCc2nnc(SCC(=O)O)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SOJJNUHFMSSACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-13-7-8-15(9-16(13)20)21-10-17-22-23-19(27-12-18(25)26)24(17)11-14-5-3-2-4-6-14/h2-9,21H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 402.91 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(3-chloro-4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1151867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).