2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

C13H13ClN4O3S2 — CID 2815548

IUPAC2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C13H13ClN4O3S2/c14-9-3-1-8(2-4-9)5-23-13-16-12(17-18-13)15-10(19)6-22-7-11(20)21/h1-4H,5-7H2,(H,20,21)(H2,15,16,17,18,19)
InChIKeyRLSGHWOMAAKAIR-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.51
Rot. Bonds8

About 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2815548) has the molecular formula C13H13ClN4O3S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2815548
Molecular FormulaC13H13ClN4O3S2
Molecular Weight372.86 g/mol
Exact Mass372.01
IUPAC Name2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C13H13ClN4O3S2/c14-9-3-1-8(2-4-9)5-23-13-16-12(17-18-13)15-10(19)6-22-7-11(20)21/h1-4H,5-7H2,(H,20,21)(H2,15,16,17,18,19)
InChIKeyRLSGHWOMAAKAIR-UHFFFAOYSA-N
XLogP2.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2815548) is 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RLSGHWOMAAKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S2/c14-9-3-1-8(2-4-9)5-23-13-16-12(17-18-13)15-10(19)6-22-7-11(20)21/h1-4H,5-7H2,(H,20,21)(H2,15,16,17,18,19).
What are the key properties of 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 372.86 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2815548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).