2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide

C15H18BrN5O2S — CID 2108758

IUPAC2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C15H18BrN5O2S/c1-15(2,3)19-13(23)17-11(22)8-24-14-18-12(20-21-14)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,18,20,21)(H2,17,19,22,23)
InChIKeyCOLBPDQYMGCWHM-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.95
Rot. Bonds4

About 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide

2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide (PubChem CID 2108758) has the molecular formula C15H18BrN5O2S and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
PubChem CID2108758
Molecular FormulaC15H18BrN5O2S
Molecular Weight412.31 g/mol
Exact Mass411.04
IUPAC Name2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C15H18BrN5O2S/c1-15(2,3)19-13(23)17-11(22)8-24-14-18-12(20-21-14)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,18,20,21)(H2,17,19,22,23)
InChIKeyCOLBPDQYMGCWHM-UHFFFAOYSA-N
XLogP2.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide (CID 2108758) is 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide is CC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
The InChIKey is COLBPDQYMGCWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O2S/c1-15(2,3)19-13(23)17-11(22)8-24-14-18-12(20-21-14)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,18,20,21)(H2,17,19,22,23).
What are the key properties of 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide?
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide has a molecular weight of 412.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide is sourced from PubChem (CID 2108758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).