N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H18FN5O3S — CID 1150213

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18FN5O3S/c24-17-4-6-18(7-5-17)29-22(16-2-1-9-25-12-16)27-28-23(29)33-13-21(30)26-11-15-3-8-19-20(10-15)32-14-31-19/h1-10,12H,11,13-14H2,(H,26,30)
InChIKeyHWTOWMNBASKQRT-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.61
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1150213) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1150213
Molecular FormulaC23H18FN5O3S
Molecular Weight463.49 g/mol
Exact Mass463.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18FN5O3S/c24-17-4-6-18(7-5-17)29-22(16-2-1-9-25-12-16)27-28-23(29)33-13-21(30)26-11-15-3-8-19-20(10-15)32-14-31-19/h1-10,12H,11,13-14H2,(H,26,30)
InChIKeyHWTOWMNBASKQRT-UHFFFAOYSA-N
XLogP3.61
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1150213) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HWTOWMNBASKQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c24-17-4-6-18(7-5-17)29-22(16-2-1-9-25-12-16)27-28-23(29)33-13-21(30)26-11-15-3-8-19-20(10-15)32-14-31-19/h1-10,12H,11,13-14H2,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1150213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).