[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone

C19H25ClN4O2S — CID 11235216

IUPAC[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
SMILESCCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIInChI=1S/C19H25ClN4O2S/c1-2-3-4-5-14-27-18-21-17(15-6-8-16(20)9-7-15)22-24(18)19(25)23-10-12-26-13-11-23/h6-9H,2-5,10-14H2,1H3
InChIKeyOIAPASORPDZQIX-UHFFFAOYSA-N
MW408.96 g/mol
LogP4.57
Rot. Bonds7

About [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone

[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone (PubChem CID 11235216) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
PubChem CID11235216
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone
SMILESCCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIInChI=1S/C19H25ClN4O2S/c1-2-3-4-5-14-27-18-21-17(15-6-8-16(20)9-7-15)22-24(18)19(25)23-10-12-26-13-11-23/h6-9H,2-5,10-14H2,1H3
InChIKeyOIAPASORPDZQIX-UHFFFAOYSA-N
XLogP4.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11244670
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 844176
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4826893
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11188905
(5-(methylthio)-3-p-tolyl-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11209350
(3-(4-chlorophenyl)-5-(cyclopropylmethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11268904
3-(4-chlorophenyl)-N,N-dimethyl-5-(propylthio)-1H-1,2,4-triazole-1-carboxamide
CID 11290299
[3-(4-Chloro-phenyl)-5-hexylsulfanyl-[1,2,4]triazol-1-yl]-piperidin-1-yl-methanone
CID 11304331
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11350292

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone (CID 11235216) is [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone is CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1.
What is the InChIKey of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
The InChIKey is OIAPASORPDZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-2-3-4-5-14-27-18-21-17(15-6-8-16(20)9-7-15)22-24(18)19(25)23-10-12-26-13-11-23/h6-9H,2-5,10-14H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone?
[3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone has a molecular weight of 408.96 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-hexylsulfanyl-1,2,4-triazol-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11235216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).