(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide

C14H24N4O2 — CID 99847027

IUPAC(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1n[nH]c(C)n1
InChIInChI=1S/C14H24N4O2/c1-4-12(20-11-7-5-6-9(2)8-11)13(19)16-14-15-10(3)17-18-14/h9,11-12H,4-8H2,1-3H3,(H2,15,16,17,18,19)/t9-,11-,12+/m1/s1
InChIKeyNHTQDQZWCXAKEJ-JLLWLGSASA-N
MW280.37 g/mol
LogP2.43
Rot. Bonds5

About (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide

(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide (PubChem CID 99847027) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
PubChem CID99847027
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
SMILESCC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1n[nH]c(C)n1
InChIInChI=1S/C14H24N4O2/c1-4-12(20-11-7-5-6-9(2)8-11)13(19)16-14-15-10(3)17-18-14/h9,11-12H,4-8H2,1-3H3,(H2,15,16,17,18,19)/t9-,11-,12+/m1/s1
InChIKeyNHTQDQZWCXAKEJ-JLLWLGSASA-N
XLogP2.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The IUPAC name of (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide (CID 99847027) is (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide.
What is the SMILES notation for (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The canonical SMILES for (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide is CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1n[nH]c(C)n1.
What is the InChIKey of (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
The InChIKey is NHTQDQZWCXAKEJ-JLLWLGSASA-N. The full InChI is InChI=1S/C14H24N4O2/c1-4-12(20-11-7-5-6-9(2)8-11)13(19)16-14-15-10(3)17-18-14/h9,11-12H,4-8H2,1-3H3,(H2,15,16,17,18,19)/t9-,11-,12+/m1/s1.
What are the key properties of (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide?
(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide has a molecular weight of 280.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide is sourced from PubChem (CID 99847027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).