2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

C21H23ClN6O2S — CID 23943298

IUPAC2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)NCCN1CCOCC1
InChIInChI=1S/C21H23ClN6O2S/c22-17-3-1-2-4-18(17)28-20(16-5-7-23-8-6-16)25-26-21(28)31-15-19(29)24-9-10-27-11-13-30-14-12-27/h1-8H,9-15H2,(H,24,29)
InChIKeyAXJCBFLATBVUPC-UHFFFAOYSA-N
MW458.98 g/mol
LogP2.52
Rot. Bonds8

About 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 23943298) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID23943298
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC Name2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)NCCN1CCOCC1
InChIInChI=1S/C21H23ClN6O2S/c22-17-3-1-2-4-18(17)28-20(16-5-7-23-8-6-16)25-26-21(28)31-15-19(29)24-9-10-27-11-13-30-14-12-27/h1-8H,9-15H2,(H,24,29)
InChIKeyAXJCBFLATBVUPC-UHFFFAOYSA-N
XLogP2.52
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 1060997
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 42742487
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 43006876
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 23773242
4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
CID 42734352
N'-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 5300385
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2594963
N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659327
2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3712251
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35639355
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 23943298) is 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)NCCN1CCOCC1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is AXJCBFLATBVUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c22-17-3-1-2-4-18(17)28-20(16-5-7-23-8-6-16)25-26-21(28)31-15-19(29)24-9-10-27-11-13-30-14-12-27/h1-8H,9-15H2,(H,24,29).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 458.98 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 23943298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).