N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide

C12H22N4O2 — CID 66179471

IUPACN-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide
SMILESCC(C)CC(C)(O)CNC(=O)CCn1ccnn1
InChIInChI=1S/C12H22N4O2/c1-10(2)8-12(3,18)9-13-11(17)4-6-16-7-5-14-15-16/h5,7,10,18H,4,6,8-9H2,1-3H3,(H,13,17)
InChIKeySEFPOSHPJXLKSA-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.58
Rot. Bonds7

About N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide

N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide (PubChem CID 66179471) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide
PubChem CID66179471
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide
SMILESCC(C)CC(C)(O)CNC(=O)CCn1ccnn1
InChIInChI=1S/C12H22N4O2/c1-10(2)8-12(3,18)9-13-11(17)4-6-16-7-5-14-15-16/h5,7,10,18H,4,6,8-9H2,1-3H3,(H,13,17)
InChIKeySEFPOSHPJXLKSA-UHFFFAOYSA-N
XLogP0.58
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide?
The IUPAC name of N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide (CID 66179471) is N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide is CC(C)CC(C)(O)CNC(=O)CCn1ccnn1.
What is the InChIKey of N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide?
The InChIKey is SEFPOSHPJXLKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-10(2)8-12(3,18)9-13-11(17)4-6-16-7-5-14-15-16/h5,7,10,18H,4,6,8-9H2,1-3H3,(H,13,17).
What are the key properties of N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide?
N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide has a molecular weight of 254.33 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,4-dimethylpentyl)-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 66179471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).