2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C17H13ClN4O3S — CID 118478287

IUPAC2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C17H13ClN4O3S/c18-12-5-2-6-13(8-12)19-16(25)11-4-1-3-10(7-11)15-20-17(22-21-15)26-9-14(23)24/h1-8H,9H2,(H,19,25)(H,23,24)(H,20,21,22)
InChIKeyFGPJYQFFLYWSAP-UHFFFAOYSA-N
MW388.84 g/mol
LogP3.55
Rot. Bonds6

About 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478287) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478287
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C17H13ClN4O3S/c18-12-5-2-6-13(8-12)19-16(25)11-4-1-3-10(7-11)15-20-17(22-21-15)26-9-14(23)24/h1-8H,9H2,(H,19,25)(H,23,24)(H,20,21,22)
InChIKeyFGPJYQFFLYWSAP-UHFFFAOYSA-N
XLogP3.55
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478287) is 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)n1.
What is the InChIKey of 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FGPJYQFFLYWSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c18-12-5-2-6-13(8-12)19-16(25)11-4-1-3-10(7-11)15-20-17(22-21-15)26-9-14(23)24/h1-8H,9H2,(H,19,25)(H,23,24)(H,20,21,22).
What are the key properties of 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 388.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[(3-chlorophenyl)carbamoyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).