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

C14H24N4O2 — CID 61308700

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)Cn2cnc(N)n2)C1
InChIInChI=1S/C14H24N4O2/c1-9(2)11-5-4-10(3)6-12(11)20-13(19)7-18-8-16-14(15)17-18/h8-12H,4-7H2,1-3H3,(H2,15,17)
InChIKeyHQKHJFVOVBWIRE-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.86
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308700) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308700
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)Cn2cnc(N)n2)C1
InChIInChI=1S/C14H24N4O2/c1-9(2)11-5-4-10(3)6-12(11)20-13(19)7-18-8-16-14(15)17-18/h8-12H,4-7H2,1-3H3,(H2,15,17)
InChIKeyHQKHJFVOVBWIRE-UHFFFAOYSA-N
XLogP1.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308700) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC1CCC(C(C)C)C(OC(=O)Cn2cnc(N)n2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is HQKHJFVOVBWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-9(2)11-5-4-10(3)6-12(11)20-13(19)7-18-8-16-14(15)17-18/h8-12H,4-7H2,1-3H3,(H2,15,17).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 280.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).