2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

C22H25ClN4O2S — CID 2600055

IUPAC2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1C(C)C
InChIInChI=1S/C22H25ClN4O2S/c1-15(2)18-6-4-5-7-19(18)27-21(16-8-10-17(23)11-9-16)25-26-22(27)30-14-20(28)24-12-13-29-3/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyKTGCYGUYFFUCPE-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.57
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide

2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2600055) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
PubChem CID2600055
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1C(C)C
InChIInChI=1S/C22H25ClN4O2S/c1-15(2)18-6-4-5-7-19(18)27-21(16-8-10-17(23)11-9-16)25-26-22(27)30-14-20(28)24-12-13-29-3/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyKTGCYGUYFFUCPE-UHFFFAOYSA-N
XLogP4.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2448554
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7169028
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
methyl 2-[[2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2464163
2-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 126221441
N-(2-methoxyethyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2563558
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 112780132
3-(2-methoxyethylsulfanyl)-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 27915027
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42966255
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2600055) is 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1C(C)C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is KTGCYGUYFFUCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-15(2)18-6-4-5-7-19(18)27-21(16-8-10-17(23)11-9-16)25-26-22(27)30-14-20(28)24-12-13-29-3/h4-11,15H,12-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide?
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 444.99 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2600055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).