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

C11H18N4O2 — CID 61308687

IUPAC(2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC1CCCCC1OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H18N4O2/c1-8-4-2-3-5-9(8)17-10(16)6-15-7-13-11(12)14-15/h7-9H,2-6H2,1H3,(H2,12,14)
InChIKeyIEADFTBDTXSZMY-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.98
Rot. Bonds3

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

(2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308687) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308687
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCC1CCCCC1OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H18N4O2/c1-8-4-2-3-5-9(8)17-10(16)6-15-7-13-11(12)14-15/h7-9H,2-6H2,1H3,(H2,12,14)
InChIKeyIEADFTBDTXSZMY-UHFFFAOYSA-N
XLogP0.98
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308687) is (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is CC1CCCCC1OC(=O)Cn1cnc(N)n1.
What is the InChIKey of (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is IEADFTBDTXSZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-4-2-3-5-9(8)17-10(16)6-15-7-13-11(12)14-15/h7-9H,2-6H2,1H3,(H2,12,14).
What are the key properties of (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 238.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).