2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C17H22N6O2S — CID 2567887

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1
InChIInChI=1S/C17H22N6O2S/c18-23-16(12-1-2-12)20-21-17(23)26-11-15(24)19-13-3-5-14(6-4-13)22-7-9-25-10-8-22/h3-6,12H,1-2,7-11,18H2,(H,19,24)
InChIKeyTXJHIROIZVXPEG-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.44
Rot. Bonds6

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 2567887) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID2567887
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1
InChIInChI=1S/C17H22N6O2S/c18-23-16(12-1-2-12)20-21-17(23)26-11-15(24)19-13-3-5-14(6-4-13)22-7-9-25-10-8-22/h3-6,12H,1-2,7-11,18H2,(H,19,24)
InChIKeyTXJHIROIZVXPEG-UHFFFAOYSA-N
XLogP1.44
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
N-(4-Isopropyl-phenyl)-2-(4-methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 2972182
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-(4-Acetylamino-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646379
2-[5-Isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 647190
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503
N-(3,5-Dimethyl-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653426
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657
N-(4-methylphenyl)-2-{[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1211201

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 2567887) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is TXJHIROIZVXPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c18-23-16(12-1-2-12)20-21-17(23)26-11-15(24)19-13-3-5-14(6-4-13)22-7-9-25-10-8-22/h3-6,12H,1-2,7-11,18H2,(H,19,24).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 374.47 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2567887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).