6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide

C11H19N5O2 — CID 54884946

IUPAC6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
SMILESCC(=O)NCCCCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H19N5O2/c1-9(17)12-6-4-2-3-5-11(18)13-7-10-14-8-15-16-10/h8H,2-7H2,1H3,(H,12,17)(H,13,18)(H,14,15,16)
InChIKeySSTZWOABLRQVFB-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.12
Rot. Bonds8

About 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide

6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide (PubChem CID 54884946) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
PubChem CID54884946
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide
SMILESCC(=O)NCCCCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H19N5O2/c1-9(17)12-6-4-2-3-5-11(18)13-7-10-14-8-15-16-10/h8H,2-7H2,1H3,(H,12,17)(H,13,18)(H,14,15,16)
InChIKeySSTZWOABLRQVFB-UHFFFAOYSA-N
XLogP0.12
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.12
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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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
The IUPAC name of 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide (CID 54884946) is 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide.
What is the SMILES notation for 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
The canonical SMILES for 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide is CC(=O)NCCCCCC(=O)NCc1ncn[nH]1.
What is the InChIKey of 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
The InChIKey is SSTZWOABLRQVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-9(17)12-6-4-2-3-5-11(18)13-7-10-14-8-15-16-10/h8H,2-7H2,1H3,(H,12,17)(H,13,18)(H,14,15,16).
What are the key properties of 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide?
6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide has a molecular weight of 253.31 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-(1H-1,2,4-triazol-5-ylmethyl)hexanamide is sourced from PubChem (CID 54884946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).