N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H22N4OS — CID 11917860

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nncn1C
InChIInChI=1S/C13H22N4OS/c1-9-5-4-6-11(10(9)2)15-12(18)7-19-13-16-14-8-17(13)3/h8-11H,4-7H2,1-3H3,(H,15,18)/t9-,10-,11+/m1/s1
InChIKeyVNJZAQWVKFQHBD-MXWKQRLJSA-N
MW282.41 g/mol
LogP1.85
Rot. Bonds4

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 11917860) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID11917860
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nncn1C
InChIInChI=1S/C13H22N4OS/c1-9-5-4-6-11(10(9)2)15-12(18)7-19-13-16-14-8-17(13)3/h8-11H,4-7H2,1-3H3,(H,15,18)/t9-,10-,11+/m1/s1
InChIKeyVNJZAQWVKFQHBD-MXWKQRLJSA-N
XLogP1.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515024
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892618
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 18146343
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907937
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11893656
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4832445
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 17454224
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 11908002
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11907546

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 11917860) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nncn1C.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VNJZAQWVKFQHBD-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9-5-4-6-11(10(9)2)15-12(18)7-19-13-16-14-8-17(13)3/h8-11H,4-7H2,1-3H3,(H,15,18)/t9-,10-,11+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 282.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 11917860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).