4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

C17H21ClN4O5S — CID 650654

IUPAC4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1nnc(SCCN2CCOCC2)n1-c1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H19ClN4OS.C2H2O4/c1-12-17-18-15(20(12)14-4-2-3-13(16)11-14)22-10-7-19-5-8-21-9-6-19;3-1(4)2(5)6/h2-4,11H,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyXPSMHLXTVZVMSR-UHFFFAOYSA-N
MW428.90 g/mol
LogP1.81
Rot. Bonds5

About 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 650654) has the molecular formula C17H21ClN4O5S and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID650654
Molecular FormulaC17H21ClN4O5S
Molecular Weight428.90 g/mol
Exact Mass428.09
IUPAC Name4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1nnc(SCCN2CCOCC2)n1-c1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H19ClN4OS.C2H2O4/c1-12-17-18-15(20(12)14-4-2-3-13(16)11-14)22-10-7-19-5-8-21-9-6-19;3-1(4)2(5)6/h2-4,11H,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyXPSMHLXTVZVMSR-UHFFFAOYSA-N
XLogP1.81
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid with MolForge

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Related Compounds

2-[5-Benzyl-4-(3-chloro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 645334
2-[[5-[(2-Chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
CID 649426
{5-[(3-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 652528
{5-[(4-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 649432
{5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid isopropyl ester
CID 1164251
4-[2-[[4-(3-Chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 650655
{5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 865521
N-(3-chloro-4-fluorophenyl)-2-{[4-ethyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2996445
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7380411
N-(3-chloro-4-fluorophenyl)-2-{[5-(morpholin-4-ylmethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 16487926
2-[[4-(3-Chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075764
2-[[4-(3-Chloro-4-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075766

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 650654) is 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is Cc1nnc(SCCN2CCOCC2)n1-c1cccc(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is XPSMHLXTVZVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS.C2H2O4/c1-12-17-18-15(20(12)14-4-2-3-13(16)11-14)22-10-7-19-5-8-21-9-6-19;3-1(4)2(5)6/h2-4,11H,5-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 428.90 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 650654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).