2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

C25H26BrN5OS — CID 4540658

IUPAC2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H26BrN5OS/c26-20-14-12-19(13-15-20)24-28-29-25(31(24)22-10-5-2-6-11-22)33-18-23(32)30(17-7-16-27)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22H,2,5-7,10-11,17-18H2
InChIKeyULFIDTGYBFWQHA-UHFFFAOYSA-N
MW524.49 g/mol
LogP6.25
Rot. Bonds8

About 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide

2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (PubChem CID 4540658) has the molecular formula C25H26BrN5OS and a molecular weight of 524.49 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
PubChem CID4540658
Molecular FormulaC25H26BrN5OS
Molecular Weight524.49 g/mol
Exact Mass523.10
IUPAC Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
SMILESN#CCCN(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H26BrN5OS/c26-20-14-12-19(13-15-20)24-28-29-25(31(24)22-10-5-2-6-11-22)33-18-23(32)30(17-7-16-27)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22H,2,5-7,10-11,17-18H2
InChIKeyULFIDTGYBFWQHA-UHFFFAOYSA-N
XLogP6.25
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 7664618
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2390549
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2547252
N-(2-cyanoethyl)-2-cyclohexyl-N-phenylacetamide
CID 28780447
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 25422194
N-cyclohexyl-2-[[4-cyclopropyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134066114
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4856364

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide (CID 4540658) is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is N#CCCN(C(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
The InChIKey is ULFIDTGYBFWQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5OS/c26-20-14-12-19(13-15-20)24-28-29-25(31(24)22-10-5-2-6-11-22)33-18-23(32)30(17-7-16-27)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22H,2,5-7,10-11,17-18H2.
What are the key properties of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide?
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide has a molecular weight of 524.49 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide is sourced from PubChem (CID 4540658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).