heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate

C12H22N4O2 — CID 113313984

IUPACheptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESCCCCCCCOC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C12H22N4O2/c1-2-3-4-5-6-7-18-12(17)10-16-9-11(8-13)14-15-16/h9H,2-8,10,13H2,1H3
InChIKeyNGYHVPPXIBKJPF-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.25
Rot. Bonds9

About heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate

heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate (PubChem CID 113313984) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameheptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
PubChem CID113313984
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameheptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESCCCCCCCOC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C12H22N4O2/c1-2-3-4-5-6-7-18-12(17)10-16-9-11(8-13)14-15-16/h9H,2-8,10,13H2,1H3
InChIKeyNGYHVPPXIBKJPF-UHFFFAOYSA-N
XLogP1.25
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.25
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

ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
1-[4-(aminomethyl)triazol-1-yl]nonan-2-one
CID 116599685
2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 115458410
nonyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315598
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
octyl 2-(3-aminopyrazol-1-yl)acetate
CID 62113086
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
butyl 2-(1-aminotriazol-4-yl)acetate
CID 139911552
(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 82824371

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The IUPAC name of heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate (CID 113313984) is heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate.
What is the SMILES notation for heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The canonical SMILES for heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate is CCCCCCCOC(=O)Cn1cc(CN)nn1.
What is the InChIKey of heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The InChIKey is NGYHVPPXIBKJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-2-3-4-5-6-7-18-12(17)10-16-9-11(8-13)14-15-16/h9H,2-8,10,13H2,1H3.
What are the key properties of heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate has a molecular weight of 254.33 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate is sourced from PubChem (CID 113313984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).