2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid

C13H20N4O4 — CID 83094666

IUPAC2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOc1n[nH]c(NC(=O)CC2(CC(=O)O)CCCCC2)n1
InChIInChI=1S/C13H20N4O4/c1-21-12-15-11(16-17-12)14-9(18)7-13(8-10(19)20)5-3-2-4-6-13/h2-8H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyYFRQJMFZGJXZEM-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.57
Rot. Bonds6

About 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 83094666) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID83094666
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOc1n[nH]c(NC(=O)CC2(CC(=O)O)CCCCC2)n1
InChIInChI=1S/C13H20N4O4/c1-21-12-15-11(16-17-12)14-9(18)7-13(8-10(19)20)5-3-2-4-6-13/h2-8H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyYFRQJMFZGJXZEM-UHFFFAOYSA-N
XLogP1.57
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid (CID 83094666) is 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid is COc1n[nH]c(NC(=O)CC2(CC(=O)O)CCCCC2)n1.
What is the InChIKey of 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is YFRQJMFZGJXZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-21-12-15-11(16-17-12)14-9(18)7-13(8-10(19)20)5-3-2-4-6-13/h2-8H2,1H3,(H,19,20)(H2,14,15,16,17,18).
What are the key properties of 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 83094666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).