(1-tetradecyltriazol-4-yl)methyl acetate

C19H35N3O2 — CID 162624441

IUPAC(1-tetradecyltriazol-4-yl)methyl acetate
SMILESCCCCCCCCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C19H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-19(20-21-22)17-24-18(2)23/h16H,3-15,17H2,1-2H3
InChIKeyNARTWFGZKYFSGO-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.04
Rot. Bonds15

About (1-tetradecyltriazol-4-yl)methyl acetate

(1-tetradecyltriazol-4-yl)methyl acetate (PubChem CID 162624441) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is (1-tetradecyltriazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(1-tetradecyltriazol-4-yl)methyl acetate
PubChem CID162624441
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name(1-tetradecyltriazol-4-yl)methyl acetate
SMILESCCCCCCCCCCCCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C19H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-19(20-21-22)17-24-18(2)23/h16H,3-15,17H2,1-2H3
InChIKeyNARTWFGZKYFSGO-UHFFFAOYSA-N
XLogP5.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-Decyl-3-methyltriazol-1-ium-4-yl)methanol acetate
CID 137632593
(1-Decyl-3-propyltriazol-1-ium-4-yl)methanol acetate
CID 137642127
Ethyl 1-(12-iodododecyl)triazole-4-carboxylate
CID 122187955
1-Decyl-3-methyl-4-(oxiran-2-ylmethoxymethyl)triazol-1-ium iodide
CID 168296711
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
4-(4,5-dihydrooxazol-2-yl)-1-hexyl-1H-1,2,3-triazole
CID 44445272
4-(4,5-dihydrooxazol-2-yl)-1-heptyl-1H-1,2,3-triazole
CID 44445273
Methyl 1-decyltriazole-4-carboxylate
CID 102261652
Ethyl 1-(9-iodononyl)triazole-4-carboxylate
CID 122187954
Methyl 1-tridecyltriazole-4-carboxylate
CID 129909390
Methyl 1-nonyltriazole-4-carboxylate
CID 113776392
(3-Methyl-1-nonyltriazol-1-ium-4-yl)methyl acetate
CID 177655562

Frequently Asked Questions

What is the IUPAC name of (1-tetradecyltriazol-4-yl)methyl acetate?
The IUPAC name of (1-tetradecyltriazol-4-yl)methyl acetate (CID 162624441) is (1-tetradecyltriazol-4-yl)methyl acetate.
What is the SMILES notation for (1-tetradecyltriazol-4-yl)methyl acetate?
The canonical SMILES for (1-tetradecyltriazol-4-yl)methyl acetate is CCCCCCCCCCCCCCn1cc(COC(C)=O)nn1.
What is the InChIKey of (1-tetradecyltriazol-4-yl)methyl acetate?
The InChIKey is NARTWFGZKYFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-19(20-21-22)17-24-18(2)23/h16H,3-15,17H2,1-2H3.
What are the key properties of (1-tetradecyltriazol-4-yl)methyl acetate?
(1-tetradecyltriazol-4-yl)methyl acetate has a molecular weight of 337.51 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tetradecyltriazol-4-yl)methyl acetate is sourced from PubChem (CID 162624441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).