2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C12H21N5OS — CID 2603823

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1N
InChIInChI=1S/C12H21N5OS/c1-8-5-3-4-6-10(8)14-11(18)7-19-12-16-15-9(2)17(12)13/h8,10H,3-7,13H2,1-2H3,(H,14,18)/t8-,10-/m0/s1
InChIKeySAHZDMDVOUNAOM-WPRPVWTQSA-N
MW283.40 g/mol
LogP1.09
Rot. Bonds4

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 2603823) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID2603823
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1N
InChIInChI=1S/C12H21N5OS/c1-8-5-3-4-6-10(8)14-11(18)7-19-12-16-15-9(2)17(12)13/h8,10H,3-7,13H2,1-2H3,(H,14,18)/t8-,10-/m0/s1
InChIKeySAHZDMDVOUNAOM-WPRPVWTQSA-N
XLogP1.09
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 2603823) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is Cc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is SAHZDMDVOUNAOM-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-8-5-3-4-6-10(8)14-11(18)7-19-12-16-15-9(2)17(12)13/h8,10H,3-7,13H2,1-2H3,(H,14,18)/t8-,10-/m0/s1.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 283.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 2603823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).