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

C10H18N4O2 — CID 61308680

IUPAC4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)CC(C)OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O2/c1-7(2)4-8(3)16-9(15)5-14-6-12-10(11)13-14/h6-8H,4-5H2,1-3H3,(H2,11,13)
InChIKeyPTGWNNIXLADKHB-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.84
Rot. Bonds5

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

4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308680) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308680
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC(C)CC(C)OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C10H18N4O2/c1-7(2)4-8(3)16-9(15)5-14-6-12-10(11)13-14/h6-8H,4-5H2,1-3H3,(H2,11,13)
InChIKeyPTGWNNIXLADKHB-UHFFFAOYSA-N
XLogP0.84
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308680) is 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC(C)CC(C)OC(=O)Cn1cnc(N)n1.
What is the InChIKey of 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is PTGWNNIXLADKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-7(2)4-8(3)16-9(15)5-14-6-12-10(11)13-14/h6-8H,4-5H2,1-3H3,(H2,11,13).
What are the key properties of 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 226.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).