4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one

C16H27N5O — CID 72871952

IUPAC4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C16H27N5O/c22-15(5-4-10-20-8-2-1-3-9-20)21-11-6-14(7-12-21)16-17-13-18-19-16/h13-14H,1-12H2,(H,17,18,19)
InChIKeyRGQPNDFBSFJKDF-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.78
Rot. Bonds5

About 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one

4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 72871952) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID72871952
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C16H27N5O/c22-15(5-4-10-20-8-2-1-3-9-20)21-11-6-14(7-12-21)16-17-13-18-19-16/h13-14H,1-12H2,(H,17,18,19)
InChIKeyRGQPNDFBSFJKDF-UHFFFAOYSA-N
XLogP1.78
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (CID 72871952) is 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCCN1CCCCC1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is RGQPNDFBSFJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c22-15(5-4-10-20-8-2-1-3-9-20)21-11-6-14(7-12-21)16-17-13-18-19-16/h13-14H,1-12H2,(H,17,18,19).
What are the key properties of 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 305.43 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72871952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).