1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H14ClN5O2S — CID 662713

IUPAC1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O2S/c20-14-5-3-13(4-6-14)17(26)12-28-19-24-23-18(16-10-21-7-8-22-16)25(19)11-15-2-1-9-27-15/h1-10H,11-12H2
InChIKeyVWYCNOLQDWZRIW-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.00
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 662713) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID662713
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O2S/c20-14-5-3-13(4-6-14)17(26)12-28-19-24-23-18(16-10-21-7-8-22-16)25(19)11-15-2-1-9-27-15/h1-10H,11-12H2
InChIKeyVWYCNOLQDWZRIW-UHFFFAOYSA-N
XLogP4.00
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 662713) is 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VWYCNOLQDWZRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c20-14-5-3-13(4-6-14)17(26)12-28-19-24-23-18(16-10-21-7-8-22-16)25(19)11-15-2-1-9-27-15/h1-10H,11-12H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 411.87 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 662713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).