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

C12H20N4O2S — CID 1451359

IUPAC2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCOCC2)n1C
InChIInChI=1S/C12H20N4O2S/c1-9(2)11-13-14-12(15(11)3)19-8-10(17)16-4-6-18-7-5-16/h9H,4-8H2,1-3H3
InChIKeyNZJAFWLHCPYUHU-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.89
Rot. Bonds4

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

2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1451359) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1451359
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCOCC2)n1C
InChIInChI=1S/C12H20N4O2S/c1-9(2)11-13-14-12(15(11)3)19-8-10(17)16-4-6-18-7-5-16/h9H,4-8H2,1-3H3
InChIKeyNZJAFWLHCPYUHU-UHFFFAOYSA-N
XLogP0.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[(4-Amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 2374150
2-(4-Methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1089226
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 656245
1-Piperidin-1-yl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855207
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212508
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212512
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 803118
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3212503
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3212509
2-[5-Isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 650159
4-{[4-methyl-5-(propylthio)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 2201244
2-[5-Methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 3168438

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 1451359) is 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is CC(C)c1nnc(SCC(=O)N2CCOCC2)n1C.
What is the InChIKey of 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is NZJAFWLHCPYUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(2)11-13-14-12(15(11)3)19-8-10(17)16-4-6-18-7-5-16/h9H,4-8H2,1-3H3.
What are the key properties of 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 284.38 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1451359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).