2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone

C18H25N5O3S — CID 131938246

IUPAC2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCc1nc(SCCNCc2ccc(OCC(=O)N3CCOCC3)cc2)n[nH]1
InChIInChI=1S/C18H25N5O3S/c1-14-20-18(22-21-14)27-11-6-19-12-15-2-4-16(5-3-15)26-13-17(24)23-7-9-25-10-8-23/h2-5,19H,6-13H2,1H3,(H,20,21,22)
InChIKeyOMVCWVUUTQNFDX-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.23
Rot. Bonds9

About 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone

2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 131938246) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID131938246
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCc1nc(SCCNCc2ccc(OCC(=O)N3CCOCC3)cc2)n[nH]1
InChIInChI=1S/C18H25N5O3S/c1-14-20-18(22-21-14)27-11-6-19-12-15-2-4-16(5-3-15)26-13-17(24)23-7-9-25-10-8-23/h2-5,19H,6-13H2,1H3,(H,20,21,22)
InChIKeyOMVCWVUUTQNFDX-UHFFFAOYSA-N
XLogP1.23
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(ethylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 43276966
2-[4-[[(1,2-dimethylbenzimidazol-5-yl)methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131927451
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-[4-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77091308
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 7203468
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide;hydrate
CID 139069446
2-[4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 170920910
2-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenoxy]-1-morpholin-4-ylethanone
CID 28856770
methyl N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carbamate
CID 2923381
2-[4-(3-aminopropylamino)phenoxy]-1-morpholin-4-ylethanone
CID 117097700
2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone (CID 131938246) is 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone is Cc1nc(SCCNCc2ccc(OCC(=O)N3CCOCC3)cc2)n[nH]1.
What is the InChIKey of 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is OMVCWVUUTQNFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-14-20-18(22-21-14)27-11-6-19-12-15-2-4-16(5-3-15)26-13-17(24)23-7-9-25-10-8-23/h2-5,19H,6-13H2,1H3,(H,20,21,22).
What are the key properties of 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 391.50 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 131938246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).