4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide

C13H22N6O2 — CID 71893357

IUPAC4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCCCn2cncn2)CC1
InChIInChI=1S/C13H22N6O2/c1-12(20)17-5-3-6-18(9-8-17)13(21)15-4-2-7-19-11-14-10-16-19/h10-11H,2-9H2,1H3,(H,15,21)
InChIKeyGMOKFWVLHAWZET-UHFFFAOYSA-N
MW294.36 g/mol
LogP-0.07
Rot. Bonds4

About 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 71893357) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID71893357
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCCCn2cncn2)CC1
InChIInChI=1S/C13H22N6O2/c1-12(20)17-5-3-6-18(9-8-17)13(21)15-4-2-7-19-11-14-10-16-19/h10-11H,2-9H2,1H3,(H,15,21)
InChIKeyGMOKFWVLHAWZET-UHFFFAOYSA-N
XLogP-0.07
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide (CID 71893357) is 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NCCCn2cncn2)CC1.
What is the InChIKey of 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GMOKFWVLHAWZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-12(20)17-5-3-6-18(9-8-17)13(21)15-4-2-7-19-11-14-10-16-19/h10-11H,2-9H2,1H3,(H,15,21).
What are the key properties of 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 294.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71893357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).