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

C19H18BrN5O3S — CID 17047496

IUPAC3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESNn1c(SCCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(Br)c1
InChIInChI=1S/C19H18BrN5O3S/c20-13-3-1-2-12(10-13)18-23-24-19(25(18)21)29-9-6-17(26)22-14-4-5-15-16(11-14)28-8-7-27-15/h1-5,10-11H,6-9,21H2,(H,22,26)
InChIKeyKGIGFKNFCMJQAO-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.31
Rot. Bonds6

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

3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 17047496) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID17047496
Molecular FormulaC19H18BrN5O3S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC Name3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESNn1c(SCCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(Br)c1
InChIInChI=1S/C19H18BrN5O3S/c20-13-3-1-2-12(10-13)18-23-24-19(25(18)21)29-9-6-17(26)22-14-4-5-15-16(11-14)28-8-7-27-15/h1-5,10-11H,6-9,21H2,(H,22,26)
InChIKeyKGIGFKNFCMJQAO-UHFFFAOYSA-N
XLogP3.31
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23832958
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2682648
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29428737
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7561769
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 46683502
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3262060
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
CID 52558754
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 29173243
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-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]acetamide
CID 31026429

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 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) is 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is Nn1c(SCCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(Br)c1.
What is the InChIKey of 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is KGIGFKNFCMJQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c20-13-3-1-2-12(10-13)18-23-24-19(25(18)21)29-9-6-17(26)22-14-4-5-15-16(11-14)28-8-7-27-15/h1-5,10-11H,6-9,21H2,(H,22,26).
What are the key properties of 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 476.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 17047496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).