2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide

C14H10Br3N5O2S — CID 1423394

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C14H10Br3N5O2S/c15-7-4-8(16)12(9(17)5-7)19-11(23)6-25-14-21-20-13(22(14)18)10-2-1-3-24-10/h1-5H,6,18H2,(H,19,23)
InChIKeyPBXJGNVANPWBHQ-UHFFFAOYSA-N
MW552.05 g/mol
LogP4.27
Rot. Bonds5

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide (PubChem CID 1423394) has the molecular formula C14H10Br3N5O2S and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
PubChem CID1423394
Molecular FormulaC14H10Br3N5O2S
Molecular Weight552.05 g/mol
Exact Mass548.81
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1-c1ccco1
InChIInChI=1S/C14H10Br3N5O2S/c15-7-4-8(16)12(9(17)5-7)19-11(23)6-25-14-21-20-13(22(14)18)10-2-1-3-24-10/h1-5H,6,18H2,(H,19,23)
InChIKeyPBXJGNVANPWBHQ-UHFFFAOYSA-N
XLogP4.27
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 7637995
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7273135
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4852586
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 7638166
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7638048
N-(3-bromophenyl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042875
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 30861417
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 7637920
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 3713541

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide (CID 1423394) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide is Nn1c(SCC(=O)Nc2c(Br)cc(Br)cc2Br)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide?
The InChIKey is PBXJGNVANPWBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br3N5O2S/c15-7-4-8(16)12(9(17)5-7)19-11(23)6-25-14-21-20-13(22(14)18)10-2-1-3-24-10/h1-5H,6,18H2,(H,19,23).
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide has a molecular weight of 552.05 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide is sourced from PubChem (CID 1423394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).