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

C24H21N5O3S — CID 3508116

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O3S/c1-16(23(30)26-13-17-9-10-20-21(12-17)32-15-31-20)33-24-28-27-22(18-6-5-11-25-14-18)29(24)19-7-3-2-4-8-19/h2-12,14,16H,13,15H2,1H3,(H,26,30)
InChIKeyPYNVOBHDDVPNMU-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.86
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 3508116) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 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]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID3508116
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21N5O3S/c1-16(23(30)26-13-17-9-10-20-21(12-17)32-15-31-20)33-24-28-27-22(18-6-5-11-25-14-18)29(24)19-7-3-2-4-8-19/h2-12,14,16H,13,15H2,1H3,(H,26,30)
InChIKeyPYNVOBHDDVPNMU-UHFFFAOYSA-N
XLogP3.86
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.86
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]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 3508116) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
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]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)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]propanamide?
The InChIKey is PYNVOBHDDVPNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16(23(30)26-13-17-9-10-20-21(12-17)32-15-31-20)33-24-28-27-22(18-6-5-11-25-14-18)29(24)19-7-3-2-4-8-19/h2-12,14,16H,13,15H2,1H3,(H,26,30).
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]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 459.53 g/mol, XLogP of 3.86, 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]propanamide is sourced from PubChem (CID 3508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).