[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid

C13H21N5O3 — CID 90219006

IUPAC[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
SMILESO=C(O)NC1CCCN(C(=O)CCCc2cn[nH]n2)CC1
InChIInChI=1S/C13H21N5O3/c19-12(5-1-3-11-9-14-17-16-11)18-7-2-4-10(6-8-18)15-13(20)21/h9-10,15H,1-8H2,(H,20,21)(H,14,16,17)
InChIKeyALPZDMYXISXRIS-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.78
Rot. Bonds5

About [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid

[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid (PubChem CID 90219006) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
PubChem CID90219006
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
SMILESO=C(O)NC1CCCN(C(=O)CCCc2cn[nH]n2)CC1
InChIInChI=1S/C13H21N5O3/c19-12(5-1-3-11-9-14-17-16-11)18-7-2-4-10(6-8-18)15-13(20)21/h9-10,15H,1-8H2,(H,20,21)(H,14,16,17)
InChIKeyALPZDMYXISXRIS-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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid?
The IUPAC name of [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid (CID 90219006) is [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid?
The canonical SMILES for [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid is O=C(O)NC1CCCN(C(=O)CCCc2cn[nH]n2)CC1.
What is the InChIKey of [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid?
The InChIKey is ALPZDMYXISXRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c19-12(5-1-3-11-9-14-17-16-11)18-7-2-4-10(6-8-18)15-13(20)21/h9-10,15H,1-8H2,(H,20,21)(H,14,16,17).
What are the key properties of [1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid?
[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic 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-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid is sourced from PubChem (CID 90219006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).