2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C16H19N7O — CID 56819095

IUPAC2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCC(C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cncn1
InChIInChI=1S/C16H19N7O/c1-13(23-12-18-11-20-23)16(24)22-7-3-6-21(8-9-22)15-14(10-17)4-2-5-19-15/h2,4-5,11-13H,3,6-9H2,1H3
InChIKeySXWWABHEZVVRQX-UHFFFAOYSA-N
MW325.38 g/mol
LogP0.84
Rot. Bonds3

About 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 56819095) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID56819095
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCC(C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cncn1
InChIInChI=1S/C16H19N7O/c1-13(23-12-18-11-20-23)16(24)22-7-3-6-21(8-9-22)15-14(10-17)4-2-5-19-15/h2,4-5,11-13H,3,6-9H2,1H3
InChIKeySXWWABHEZVVRQX-UHFFFAOYSA-N
XLogP0.84
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 56819095) is 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is CC(C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cncn1.
What is the InChIKey of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is SXWWABHEZVVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-13(23-12-18-11-20-23)16(24)22-7-3-6-21(8-9-22)15-14(10-17)4-2-5-19-15/h2,4-5,11-13H,3,6-9H2,1H3.
What are the key properties of 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 325.38 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56819095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).