2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide

C14H22N4O3 — CID 71545733

IUPAC2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCCCCCCc1cn(CC(=O)N[C@H]2CCOC2=O)nn1
InChIInChI=1S/C14H22N4O3/c1-2-3-4-5-6-11-9-18(17-16-11)10-13(19)15-12-7-8-21-14(12)20/h9,12H,2-8,10H2,1H3,(H,15,19)/t12-/m0/s1
InChIKeyWOQMKALKMWWBIJ-LBPRGKRZSA-N
MW294.35 g/mol
LogP0.83
Rot. Bonds8

About 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide

2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 71545733) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID71545733
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCCCCCCc1cn(CC(=O)N[C@H]2CCOC2=O)nn1
InChIInChI=1S/C14H22N4O3/c1-2-3-4-5-6-11-9-18(17-16-11)10-13(19)15-12-7-8-21-14(12)20/h9,12H,2-8,10H2,1H3,(H,15,19)/t12-/m0/s1
InChIKeyWOQMKALKMWWBIJ-LBPRGKRZSA-N
XLogP0.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-2-oxooxolan-3-yl]-2-(4-pentyltriazol-1-yl)acetamide
CID 71539232
3-(4-Octyltriazol-1-yl)oxolan-2-one
CID 70684395
3-(4-Dodecyltriazol-1-yl)oxolan-2-one
CID 70692862
2-(4-butyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 71545576
2-(4-cyclopentyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 71545735
2-[4-(cyclohexylmethyl)triazol-1-yl]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 71545737
3-(4-Hexyltriazol-1-yl)oxolan-2-one
CID 70682312
3-(4-Butyltriazol-1-yl)oxolan-2-one
CID 70688652
3-(4-Pentyltriazol-1-yl)oxolan-2-one
CID 70688653
3-(4-Decyltriazol-1-yl)oxolan-2-one
CID 70688654
3-(4-Heptyltriazol-1-yl)oxolan-2-one
CID 70694898
N-[(3S)-2-oxooxolan-3-yl]-2-(4-propyltriazol-1-yl)acetamide
CID 71545575

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 71545733) is 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide is CCCCCCc1cn(CC(=O)N[C@H]2CCOC2=O)nn1.
What is the InChIKey of 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is WOQMKALKMWWBIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-3-4-5-6-11-9-18(17-16-11)10-13(19)15-12-7-8-21-14(12)20/h9,12H,2-8,10H2,1H3,(H,15,19)/t12-/m0/s1.
What are the key properties of 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide?
2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 294.35 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyltriazol-1-yl)-N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 71545733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).