1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid

C13H21N5O3 — CID 64561967

IUPAC1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C13H21N5O3/c19-12(20)10-5-2-1-3-8-18(10)13(21)14-7-4-6-11-15-9-16-17-11/h9-10H,1-8H2,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeyZOVOXFBPBOSJQQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.78
Rot. Bonds5

About 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid

1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid (PubChem CID 64561967) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
PubChem CID64561967
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C13H21N5O3/c19-12(20)10-5-2-1-3-8-18(10)13(21)14-7-4-6-11-15-9-16-17-11/h9-10H,1-8H2,(H,14,21)(H,19,20)(H,15,16,17)
InChIKeyZOVOXFBPBOSJQQ-UHFFFAOYSA-N
XLogP0.78
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-2-yl]acetic acid
CID 64532182
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64532171
4-hydroxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64532357
5-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperazine-2-carboxylic acid
CID 107438867
4-methoxy-1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64530789
1-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]piperidine-2-carboxylic acid
CID 64547804
1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64524307
2-[1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]piperidin-4-yl]acetic acid
CID 79609464
1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561965
cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319787
4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64524703
1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid (CID 64561967) is 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid?
The InChIKey is ZOVOXFBPBOSJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c19-12(20)10-5-2-1-3-8-18(10)13(21)14-7-4-6-11-15-9-16-17-11/h9-10H,1-8H2,(H,14,21)(H,19,20)(H,15,16,17).
What are the key properties of 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid?
1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64561967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).