1-amino-5-(2H-triazol-4-yl)pentan-2-one

C7H12N4O — CID 167629946

IUPAC1-amino-5-(2H-triazol-4-yl)pentan-2-one
SMILESNCC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C7H12N4O/c8-4-7(12)3-1-2-6-5-9-11-10-6/h5H,1-4,8H2,(H,9,10,11)
InChIKeyNQJRYXLZCDEISE-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.34
Rot. Bonds5

About 1-amino-5-(2H-triazol-4-yl)pentan-2-one

1-amino-5-(2H-triazol-4-yl)pentan-2-one (PubChem CID 167629946) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-amino-5-(2H-triazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name1-amino-5-(2H-triazol-4-yl)pentan-2-one
PubChem CID167629946
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name1-amino-5-(2H-triazol-4-yl)pentan-2-one
SMILESNCC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C7H12N4O/c8-4-7(12)3-1-2-6-5-9-11-10-6/h5H,1-4,8H2,(H,9,10,11)
InChIKeyNQJRYXLZCDEISE-UHFFFAOYSA-N
XLogP-0.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(2H-triazol-4-yl)pentan-2-one?
The IUPAC name of 1-amino-5-(2H-triazol-4-yl)pentan-2-one (CID 167629946) is 1-amino-5-(2H-triazol-4-yl)pentan-2-one.
What is the SMILES notation for 1-amino-5-(2H-triazol-4-yl)pentan-2-one?
The canonical SMILES for 1-amino-5-(2H-triazol-4-yl)pentan-2-one is NCC(=O)CCCc1cn[nH]n1.
What is the InChIKey of 1-amino-5-(2H-triazol-4-yl)pentan-2-one?
The InChIKey is NQJRYXLZCDEISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c8-4-7(12)3-1-2-6-5-9-11-10-6/h5H,1-4,8H2,(H,9,10,11).
What are the key properties of 1-amino-5-(2H-triazol-4-yl)pentan-2-one?
1-amino-5-(2H-triazol-4-yl)pentan-2-one has a molecular weight of 168.20 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(2H-triazol-4-yl)pentan-2-one is sourced from PubChem (CID 167629946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).