N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H19N5O2S — CID 8706857

IUPACN-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C12H19N5O2S/c1-8-4-2-3-5-9(8)15-11(19)16-10(18)6-20-12-13-7-14-17-12/h7-9H,2-6H2,1H3,(H,13,14,17)(H2,15,16,18,19)/t8-,9+/m0/s1
InChIKeyGSAXPOCLVFFBJV-DTWKUNHWSA-N
MW297.38 g/mol
LogP1.30
Rot. Bonds4

About N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 8706857) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID8706857
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC NameN-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C12H19N5O2S/c1-8-4-2-3-5-9(8)15-11(19)16-10(18)6-20-12-13-7-14-17-12/h7-9H,2-6H2,1H3,(H,13,14,17)(H2,15,16,18,19)/t8-,9+/m0/s1
InChIKeyGSAXPOCLVFFBJV-DTWKUNHWSA-N
XLogP1.30
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-methylsulfanylacetamide
CID 94157809
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9318254
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507
N-(2-methylpropylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785056
N-[(1S,2R)-2-benzylcyclohexyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95310118
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 11924446
N-[(1S,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860090
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787455
N-[(2-methylcyclohexyl)carbamoyl]-2-(1,2,4-triazolidin-3-ylsulfanyl)acetamide
CID 154607680
N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145941
N-(2-methylcyclohexyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 42944885
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 8706857) is N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is GSAXPOCLVFFBJV-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-8-4-2-3-5-9(8)15-11(19)16-10(18)6-20-12-13-7-14-17-12/h7-9H,2-6H2,1H3,(H,13,14,17)(H2,15,16,18,19)/t8-,9+/m0/s1.
What are the key properties of N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 297.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 8706857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).