N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H14FN5O3S — CID 167755487

IUPACN-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(Oc2cccc(F)c2)c2ccncc12
InChIInChI=1S/C19H14FN5O3S/c20-11-2-1-3-12(8-11)28-16-5-4-15(14-9-21-7-6-13(14)16)22-17(26)10-29-19-23-18(27)24-25-19/h1-9H,10H2,(H,22,26)(H2,23,24,25,27)
InChIKeyXGRMQDGLNBNVGB-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.31
Rot. Bonds6

About N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 167755487) has the molecular formula C19H14FN5O3S and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID167755487
Molecular FormulaC19H14FN5O3S
Molecular Weight411.42 g/mol
Exact Mass411.08
IUPAC NameN-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(Oc2cccc(F)c2)c2ccncc12
InChIInChI=1S/C19H14FN5O3S/c20-11-2-1-3-12(8-11)28-16-5-4-15(14-9-21-7-6-13(14)16)22-17(26)10-29-19-23-18(27)24-25-19/h1-9H,10H2,(H,22,26)(H2,23,24,25,27)
InChIKeyXGRMQDGLNBNVGB-UHFFFAOYSA-N
XLogP3.31
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 167755487) is N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(Oc2cccc(F)c2)c2ccncc12.
What is the InChIKey of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XGRMQDGLNBNVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S/c20-11-2-1-3-12(8-11)28-16-5-4-15(14-9-21-7-6-13(14)16)22-17(26)10-29-19-23-18(27)24-25-19/h1-9H,10H2,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 411.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 167755487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).