N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide

C15H22N4O3 — CID 111478935

IUPACN-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1cc(C(C)(O)CNC(=O)CCCn2cncn2)c(C)o1
InChIInChI=1S/C15H22N4O3/c1-11-7-13(12(2)22-11)15(3,21)8-17-14(20)5-4-6-19-10-16-9-18-19/h7,9-10,21H,4-6,8H2,1-3H3,(H,17,20)
InChIKeyMLXPSZLOJLYNSS-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.29
Rot. Bonds7

About N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 111478935) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID111478935
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCc1cc(C(C)(O)CNC(=O)CCCn2cncn2)c(C)o1
InChIInChI=1S/C15H22N4O3/c1-11-7-13(12(2)22-11)15(3,21)8-17-14(20)5-4-6-19-10-16-9-18-19/h7,9-10,21H,4-6,8H2,1-3H3,(H,17,20)
InChIKeyMLXPSZLOJLYNSS-UHFFFAOYSA-N
XLogP1.29
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-piperidin-1-ylbutanamide
CID 96570436
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 87021120
N-[(2S)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-ethoxyacetamide
CID 96567145
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 81483875
N-(2,3-dihydroxy-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66168569
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 111503918
N-(2-tert-butylsulfinylethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 167843334
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
3-(2,3-difluorophenyl)-N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]propanamide
CID 111478810
5-methyl-N-[3-[5-methyl-4-[[4-(1,2,4-triazol-1-yl)butanoylamino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 26280392

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 111478935) is N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide is Cc1cc(C(C)(O)CNC(=O)CCCn2cncn2)c(C)o1.
What is the InChIKey of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is MLXPSZLOJLYNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11-7-13(12(2)22-11)15(3,21)8-17-14(20)5-4-6-19-10-16-9-18-19/h7,9-10,21H,4-6,8H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 306.37 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 111478935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).