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

C17H14ClN3O3S — CID 71555522

IUPAC2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(Cl)cc(-c2cccc(-c3nc(SCC(=O)O)n[nH]3)c2)c1
InChIInChI=1S/C17H14ClN3O3S/c1-24-14-7-12(6-13(18)8-14)10-3-2-4-11(5-10)16-19-17(21-20-16)25-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyDIEAMSIMCPNEDS-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.98
Rot. Bonds6

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

2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71555522) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71555522
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(Cl)cc(-c2cccc(-c3nc(SCC(=O)O)n[nH]3)c2)c1
InChIInChI=1S/C17H14ClN3O3S/c1-24-14-7-12(6-13(18)8-14)10-3-2-4-11(5-10)16-19-17(21-20-16)25-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyDIEAMSIMCPNEDS-UHFFFAOYSA-N
XLogP3.98
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71555522) is 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(Cl)cc(-c2cccc(-c3nc(SCC(=O)O)n[nH]3)c2)c1.
What is the InChIKey of 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DIEAMSIMCPNEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-24-14-7-12(6-13(18)8-14)10-3-2-4-11(5-10)16-19-17(21-20-16)25-9-15(22)23/h2-8H,9H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 375.84 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(3-chloro-5-methoxyphenyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71555522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).