N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C18H26N4O2 — CID 698947

IUPACN-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C18H26N4O2/c1-17(2,3)11-18(4,5)13-6-8-14(9-7-13)24-10-15(23)21-16-19-12-20-22-16/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21,22,23)
InChIKeyQMDCIDVWWGRKRT-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.54
Rot. Bonds6

About N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 698947) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID698947
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C18H26N4O2/c1-17(2,3)11-18(4,5)13-6-8-14(9-7-13)24-10-15(23)21-16-19-12-20-22-16/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21,22,23)
InChIKeyQMDCIDVWWGRKRT-UHFFFAOYSA-N
XLogP3.54
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 698947) is N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is QMDCIDVWWGRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-17(2,3)11-18(4,5)13-6-8-14(9-7-13)24-10-15(23)21-16-19-12-20-22-16/h6-9,12H,10-11H2,1-5H3,(H2,19,20,21,22,23).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 330.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 698947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).