(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C14H18N4O2 — CID 61315694

IUPAC(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)c1ccc(COC(=O)Cn2cnc(N)n2)cc1
InChIInChI=1S/C14H18N4O2/c1-10(2)12-5-3-11(4-6-12)8-20-13(19)7-18-9-16-14(15)17-18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,17)
InChIKeyXNLQAAIKJTWCPQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.73
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61315694) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61315694
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)c1ccc(COC(=O)Cn2cnc(N)n2)cc1
InChIInChI=1S/C14H18N4O2/c1-10(2)12-5-3-11(4-6-12)8-20-13(19)7-18-9-16-14(15)17-18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,17)
InChIKeyXNLQAAIKJTWCPQ-UHFFFAOYSA-N
XLogP1.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61315694) is (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)c1ccc(COC(=O)Cn2cnc(N)n2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is XNLQAAIKJTWCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(2)12-5-3-11(4-6-12)8-20-13(19)7-18-9-16-14(15)17-18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,17).
What are the key properties of (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 274.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61315694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).