N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H15BrN4OS2 — CID 1321516

IUPACN-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H15BrN4OS2/c1-2-21-15(13-4-3-9-23-13)19-20-16(21)24-10-14(22)18-12-7-5-11(17)6-8-12/h3-9H,2,10H2,1H3,(H,18,22)
InChIKeyRDZXNQKADGYRKD-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.52
Rot. Bonds6

About N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1321516) has the molecular formula C16H15BrN4OS2 and a molecular weight of 423.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1321516
Molecular FormulaC16H15BrN4OS2
Molecular Weight423.36 g/mol
Exact Mass421.99
IUPAC NameN-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H15BrN4OS2/c1-2-21-15(13-4-3-9-23-13)19-20-16(21)24-10-14(22)18-12-7-5-11(17)6-8-12/h3-9H,2,10H2,1H3,(H,18,22)
InChIKeyRDZXNQKADGYRKD-UHFFFAOYSA-N
XLogP4.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1321516) is N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1.
What is the InChIKey of N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RDZXNQKADGYRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS2/c1-2-21-15(13-4-3-9-23-13)19-20-16(21)24-10-14(22)18-12-7-5-11(17)6-8-12/h3-9H,2,10H2,1H3,(H,18,22).
What are the key properties of N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 423.36 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1321516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).