(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C10H9BrN4OS — CID 95598663

IUPAC(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESNC(=O)[C@@H](Sc1ncn[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4OS/c11-7-3-1-6(2-4-7)8(9(12)16)17-10-13-5-14-15-10/h1-5,8H,(H2,12,16)(H,13,14,15)/t8-/m0/s1
InChIKeyYNWWZCFJTXHJSD-QMMMGPOBSA-N
MW313.18 g/mol
LogP1.89
Rot. Bonds4

About (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 95598663) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID95598663
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESNC(=O)[C@@H](Sc1ncn[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4OS/c11-7-3-1-6(2-4-7)8(9(12)16)17-10-13-5-14-15-10/h1-5,8H,(H2,12,16)(H,13,14,15)/t8-/m0/s1
InChIKeyYNWWZCFJTXHJSD-QMMMGPOBSA-N
XLogP1.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 95598663) is (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is NC(=O)[C@@H](Sc1ncn[nH]1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is YNWWZCFJTXHJSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c11-7-3-1-6(2-4-7)8(9(12)16)17-10-13-5-14-15-10/h1-5,8H,(H2,12,16)(H,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 313.18 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 95598663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).