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

C23H19N5O3S — CID 661599

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N5O3S/c29-21(25-12-16-8-9-19-20(11-16)31-15-30-19)14-32-23-27-26-22(17-5-4-10-24-13-17)28(23)18-6-2-1-3-7-18/h1-11,13H,12,14-15H2,(H,25,29)
InChIKeyCWHNAWOFOCNJCS-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.47
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 661599) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID661599
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N5O3S/c29-21(25-12-16-8-9-19-20(11-16)31-15-30-19)14-32-23-27-26-22(17-5-4-10-24-13-17)28(23)18-6-2-1-3-7-18/h1-11,13H,12,14-15H2,(H,25,29)
InChIKeyCWHNAWOFOCNJCS-UHFFFAOYSA-N
XLogP3.47
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.47
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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 661599) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CWHNAWOFOCNJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c29-21(25-12-16-8-9-19-20(11-16)31-15-30-19)14-32-23-27-26-22(17-5-4-10-24-13-17)28(23)18-6-2-1-3-7-18/h1-11,13H,12,14-15H2,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 3.47, 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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 661599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).