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

C21H23ClN6O2S — CID 16659327

IUPACN-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CCN1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN6O2S/c22-17-1-3-18(4-2-17)24-19(29)15-31-21-26-25-20(16-5-7-23-8-6-16)28(21)10-9-27-11-13-30-14-12-27/h1-8H,9-15H2,(H,24,29)
InChIKeyOOWCMHQTHVRUAU-UHFFFAOYSA-N
MW458.98 g/mol
LogP3.06
Rot. Bonds8

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

N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16659327) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16659327
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC NameN-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1CCN1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN6O2S/c22-17-1-3-18(4-2-17)24-19(29)15-31-21-26-25-20(16-5-7-23-8-6-16)28(21)10-9-27-11-13-30-14-12-27/h1-8H,9-15H2,(H,24,29)
InChIKeyOOWCMHQTHVRUAU-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16659011
N-(4-morpholin-4-ylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4781023
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416
N-(4-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363081
N-(4-chlorophenyl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1088677
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838
4-[2-(3-methylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)ethyl]morpholine
CID 1435306
N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170470
2-[[4-(2-methylsulfanylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006038
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093241

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16659327) is N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1CCN1CCOCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OOWCMHQTHVRUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c22-17-1-3-18(4-2-17)24-19(29)15-31-21-26-25-20(16-5-7-23-8-6-16)28(21)10-9-27-11-13-30-14-12-27/h1-8H,9-15H2,(H,24,29).
What are the key properties of N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.98 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16659327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).