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

C16H14ClN3O4S — CID 118479894

IUPAC2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1Cl
InChIInChI=1S/C16H14ClN3O4S/c1-2-23-12-4-3-9(7-10(12)17)11-5-6-13(24-11)15-18-16(20-19-15)25-8-14(21)22/h3-7H,2,8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyQMWXJHQEZOJKSM-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.96
Rot. Bonds7

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

2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118479894) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118479894
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1Cl
InChIInChI=1S/C16H14ClN3O4S/c1-2-23-12-4-3-9(7-10(12)17)11-5-6-13(24-11)15-18-16(20-19-15)25-8-14(21)22/h3-7H,2,8H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyQMWXJHQEZOJKSM-UHFFFAOYSA-N
XLogP3.96
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118479894) is 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1Cl.
What is the InChIKey of 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QMWXJHQEZOJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-2-23-12-4-3-9(7-10(12)17)11-5-6-13(24-11)15-18-16(20-19-15)25-8-14(21)22/h3-7H,2,8H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 379.83 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3-chloro-4-ethoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118479894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).