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

C12H20N4O2S — CID 47106409

IUPACN-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC1CCC(NC(=O)CSc2n[nH]c(=O)n2C)CC1
InChIInChI=1S/C12H20N4O2S/c1-8-3-5-9(6-4-8)13-10(17)7-19-12-15-14-11(18)16(12)2/h8-9H,3-7H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyKBMUSZTTZHLHHG-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.90
Rot. Bonds4

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

N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 47106409) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID47106409
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC1CCC(NC(=O)CSc2n[nH]c(=O)n2C)CC1
InChIInChI=1S/C12H20N4O2S/c1-8-3-5-9(6-4-8)13-10(17)7-19-12-15-14-11(18)16(12)2/h8-9H,3-7H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyKBMUSZTTZHLHHG-UHFFFAOYSA-N
XLogP0.90
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 47106409) is N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC1CCC(NC(=O)CSc2n[nH]c(=O)n2C)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KBMUSZTTZHLHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-3-5-9(6-4-8)13-10(17)7-19-12-15-14-11(18)16(12)2/h8-9H,3-7H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 284.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 47106409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).