2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C16H27N5O2S — CID 4695414

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(C3CCCCC3)n2N)CC(C)O1
InChIInChI=1S/C16H27N5O2S/c1-11-8-20(9-12(2)23-11)14(22)10-24-16-19-18-15(21(16)17)13-6-4-3-5-7-13/h11-13H,3-10,17H2,1-2H3
InChIKeyBBFTWKNOGCCCIS-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.77
Rot. Bonds4

About 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 4695414) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID4695414
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(C3CCCCC3)n2N)CC(C)O1
InChIInChI=1S/C16H27N5O2S/c1-11-8-20(9-12(2)23-11)14(22)10-24-16-19-18-15(21(16)17)13-6-4-3-5-7-13/h11-13H,3-10,17H2,1-2H3
InChIKeyBBFTWKNOGCCCIS-UHFFFAOYSA-N
XLogP1.77
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-Amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 2374150
2-[[4-(2-Methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3212512
N-(2-methylcyclohexyl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2952245
1-(3-Methylpiperidin-1-YL)-2-{[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-YL]sulfanyl}ethanone
CID 3212510
4-[2-[(5-Cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine
CID 864570
5-cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl 2-oxo-2-(1-piperidinyl)ethyl sulfide
CID 863610
2-{4-[5-(Ethylsulfanyl)-4-methyl-1,2,4-triazol-3-YL]piperidin-1-YL}-1-(morpholin-4-YL)ethanone
CID 3231953
5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl 2-oxo-2-(1-piperidinyl)ethyl sulfide
CID 863611
4-[2-[(5-Cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine
CID 864571
2-((4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)thio)-N,N-diethylacetamide
CID 937719
2-[(5-Cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 955118
2-[(5-Cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 955126

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 4695414) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2nnc(C3CCCCC3)n2N)CC(C)O1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is BBFTWKNOGCCCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-11-8-20(9-12(2)23-11)14(22)10-24-16-19-18-15(21(16)17)13-6-4-3-5-7-13/h11-13H,3-10,17H2,1-2H3.
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 353.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 4695414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).