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

C12H20N4O5S — CID 651784

IUPAC4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1nnc(SCCN2CCOCC2)n1C.O=C(O)C(=O)O
InChIInChI=1S/C10H18N4OS.C2H2O4/c1-9-11-12-10(13(9)2)16-8-5-14-3-6-15-7-4-14;3-1(4)2(5)6/h3-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAYGJYHYSZNOAHQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP-0.30
Rot. Bonds4

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

4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 651784) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID651784
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1nnc(SCCN2CCOCC2)n1C.O=C(O)C(=O)O
InChIInChI=1S/C10H18N4OS.C2H2O4/c1-9-11-12-10(13(9)2)16-8-5-14-3-6-15-7-4-14;3-1(4)2(5)6/h3-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAYGJYHYSZNOAHQ-UHFFFAOYSA-N
XLogP-0.30
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 803118
CID 2998827
CID 2998827
4-[2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;ethanedioic acid
CID 651785
2-[[5-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63826852
2-[[4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103208808
2-[[4-[2-(2,2-Difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114128143
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3212492
2-[[4-(2-Methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3212471
2-[[4-Methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[[4-(2-Morpholin-4-ylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075181
2-[[4-(2-Morpholin-4-ylethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075183
2-[[5-Ethyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075186

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid (CID 651784) is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid is Cc1nnc(SCCN2CCOCC2)n1C.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is AYGJYHYSZNOAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS.C2H2O4/c1-9-11-12-10(13(9)2)16-8-5-14-3-6-15-7-4-14;3-1(4)2(5)6/h3-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 332.38 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 651784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).