1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C12H18N4O3 — CID 83213984

IUPAC1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)Cn1cncn1
InChIInChI=1S/C12H18N4O3/c1-12(11(18)19)5-3-2-4-9(12)15-10(17)6-16-8-13-7-14-16/h7-9H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyKYVVTQBODKVUMB-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.43
Rot. Bonds4

About 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 83213984) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID83213984
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)Cn1cncn1
InChIInChI=1S/C12H18N4O3/c1-12(11(18)19)5-3-2-4-9(12)15-10(17)6-16-8-13-7-14-16/h7-9H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyKYVVTQBODKVUMB-UHFFFAOYSA-N
XLogP0.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 83213984) is 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)Cn1cncn1.
What is the InChIKey of 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KYVVTQBODKVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(11(18)19)5-3-2-4-9(12)15-10(17)6-16-8-13-7-14-16/h7-9H,2-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83213984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).