hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C10H18N4O2 — CID 61308150

IUPAChexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O2/c1-2-3-4-5-6-16-9(15)7-14-8-12-10(11)13-14/h8H,2-7H2,1H3,(H2,11,13)
InChIKeySGAUCGOLEKWQPN-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.98
Rot. Bonds7

About hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308150) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308150
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Namehexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O2/c1-2-3-4-5-6-16-9(15)7-14-8-12-10(11)13-14/h8H,2-7H2,1H3,(H2,11,13)
InChIKeySGAUCGOLEKWQPN-UHFFFAOYSA-N
XLogP0.98
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308150) is hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is SGAUCGOLEKWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-2-3-4-5-6-16-9(15)7-14-8-12-10(11)13-14/h8H,2-7H2,1H3,(H2,11,13).
What are the key properties of hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 226.28 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).