3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C25H21ClN4O3S — CID 17047288

IUPAC3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21ClN4O3S/c26-20-9-5-4-8-19(20)24-28-29-25(30(24)18-6-2-1-3-7-18)34-15-12-23(31)27-17-10-11-21-22(16-17)33-14-13-32-21/h1-11,16H,12-15H2,(H,27,31)
InChIKeyZQQRAQYJCRWFEY-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.48
Rot. Bonds7

About 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 17047288) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID17047288
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21ClN4O3S/c26-20-9-5-4-8-19(20)24-28-29-25(30(24)18-6-2-1-3-7-18)34-15-12-23(31)27-17-10-11-21-22(16-17)33-14-13-32-21/h1-11,16H,12-15H2,(H,27,31)
InChIKeyZQQRAQYJCRWFEY-UHFFFAOYSA-N
XLogP5.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
N-(3-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042290
3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17047496
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110334555
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)butanamide
CID 5104238
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4188858
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2-diphenylethyl]butanamide
CID 98420115
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047198
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23832958

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 17047288) is 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is O=C(CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is ZQQRAQYJCRWFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c26-20-9-5-4-8-19(20)24-28-29-25(30(24)18-6-2-1-3-7-18)34-15-12-23(31)27-17-10-11-21-22(16-17)33-14-13-32-21/h1-11,16H,12-15H2,(H,27,31).
What are the key properties of 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 492.99 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 17047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).