2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C19H25BrN4O2S — CID 1163283

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H25BrN4O2S/c1-2-24-17(12-26-16-10-8-14(20)9-11-16)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,21,25)
InChIKeyBKIKUHQZPATYSD-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.18
Rot. Bonds8

About 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 1163283) has the molecular formula C19H25BrN4O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID1163283
Molecular FormulaC19H25BrN4O2S
Molecular Weight453.41 g/mol
Exact Mass452.09
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H25BrN4O2S/c1-2-24-17(12-26-16-10-8-14(20)9-11-16)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,21,25)
InChIKeyBKIKUHQZPATYSD-UHFFFAOYSA-N
XLogP4.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 1163283) is 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is BKIKUHQZPATYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2S/c1-2-24-17(12-26-16-10-8-14(20)9-11-16)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,21,25).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 453.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 1163283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).