N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide

C12H22N4O — CID 95136384

IUPACN-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)N[C@H](c1n[nH]c(CC(C)C)n1)C(C)C
InChIInChI=1S/C12H22N4O/c1-7(2)6-10-14-12(16-15-10)11(8(3)4)13-9(5)17/h7-8,11H,6H2,1-5H3,(H,13,17)(H,14,15,16)/t11-/m0/s1
InChIKeyQYFYJEIKNKVSHD-NSHDSACASA-N
MW238.33 g/mol
LogP1.84
Rot. Bonds5

About N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide

N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 95136384) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID95136384
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)N[C@H](c1n[nH]c(CC(C)C)n1)C(C)C
InChIInChI=1S/C12H22N4O/c1-7(2)6-10-14-12(16-15-10)11(8(3)4)13-9(5)17/h7-8,11H,6H2,1-5H3,(H,13,17)(H,14,15,16)/t11-/m0/s1
InChIKeyQYFYJEIKNKVSHD-NSHDSACASA-N
XLogP1.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide (CID 95136384) is N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)N[C@H](c1n[nH]c(CC(C)C)n1)C(C)C.
What is the InChIKey of N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is QYFYJEIKNKVSHD-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N4O/c1-7(2)6-10-14-12(16-15-10)11(8(3)4)13-9(5)17/h7-8,11H,6H2,1-5H3,(H,13,17)(H,14,15,16)/t11-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide?
N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 238.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 95136384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).