N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide

C17H24N4O2 — CID 119055237

IUPACN-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
SMILESCCCCNC(=O)CCCn1cc(COc2ccccc2)nn1
InChIInChI=1S/C17H24N4O2/c1-2-3-11-18-17(22)10-7-12-21-13-15(19-20-21)14-23-16-8-5-4-6-9-16/h4-6,8-9,13H,2-3,7,10-12,14H2,1H3,(H,18,22)
InChIKeyYOVAROSNPFVMKC-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.55
Rot. Bonds10

About N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide

N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide (PubChem CID 119055237) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide.

Molecular Properties

Compound NameN-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
PubChem CID119055237
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC NameN-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
SMILESCCCCNC(=O)CCCn1cc(COc2ccccc2)nn1
InChIInChI=1S/C17H24N4O2/c1-2-3-11-18-17(22)10-7-12-21-13-15(19-20-21)14-23-16-8-5-4-6-9-16/h4-6,8-9,13H,2-3,7,10-12,14H2,1H3,(H,18,22)
InChIKeyYOVAROSNPFVMKC-UHFFFAOYSA-N
XLogP2.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260
N-(4-methylphenyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055234
N-(furan-2-ylmethyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055236
4-[4-(phenoxymethyl)triazol-1-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 119055250
4-[4-(phenoxymethyl)triazol-1-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 119055253
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
N-butyl-2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetamide
CID 100830994
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281
9-(1-decyltriazol-4-yl)nonyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 101476796
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
5-[(1-octadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231346

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide?
The IUPAC name of N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide (CID 119055237) is N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide.
What is the SMILES notation for N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide?
The canonical SMILES for N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide is CCCCNC(=O)CCCn1cc(COc2ccccc2)nn1.
What is the InChIKey of N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide?
The InChIKey is YOVAROSNPFVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-3-11-18-17(22)10-7-12-21-13-15(19-20-21)14-23-16-8-5-4-6-9-16/h4-6,8-9,13H,2-3,7,10-12,14H2,1H3,(H,18,22).
What are the key properties of N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide?
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide has a molecular weight of 316.40 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide is sourced from PubChem (CID 119055237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).