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

C25H22N4O3S — CID 17047198

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N4O3S/c30-23(26-16-18-11-12-21-22(15-18)32-17-31-21)13-14-33-25-28-27-24(19-7-3-1-4-8-19)29(25)20-9-5-2-6-10-20/h1-12,15H,13-14,16-17H2,(H,26,30)
InChIKeyBHJSAMLDAAOBQC-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.46
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17047198) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17047198
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H22N4O3S/c30-23(26-16-18-11-12-21-22(15-18)32-17-31-21)13-14-33-25-28-27-24(19-7-3-1-4-8-19)29(25)20-9-5-2-6-10-20/h1-12,15H,13-14,16-17H2,(H,26,30)
InChIKeyBHJSAMLDAAOBQC-UHFFFAOYSA-N
XLogP4.46
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 2243055
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742489
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047401
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047717
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26443304
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17047198) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is O=C(CCSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is BHJSAMLDAAOBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-23(26-16-18-11-12-21-22(15-18)32-17-31-21)13-14-33-25-28-27-24(19-7-3-1-4-8-19)29(25)20-9-5-2-6-10-20/h1-12,15H,13-14,16-17H2,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 458.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17047198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).