1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C16H26N8O — CID 70731455

IUPAC1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCN(C)Cc1nnc(C2CCN(C(=O)CCn3cncn3)CC2)n1C
InChIInChI=1S/C16H26N8O/c1-21(2)10-14-19-20-16(22(14)3)13-4-7-23(8-5-13)15(25)6-9-24-12-17-11-18-24/h11-13H,4-10H2,1-3H3
InChIKeyXOOSMGOENKFXDT-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.26
Rot. Bonds6

About 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 70731455) has the molecular formula C16H26N8O and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID70731455
Molecular FormulaC16H26N8O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCN(C)Cc1nnc(C2CCN(C(=O)CCn3cncn3)CC2)n1C
InChIInChI=1S/C16H26N8O/c1-21(2)10-14-19-20-16(22(14)3)13-4-7-23(8-5-13)15(25)6-9-24-12-17-11-18-24/h11-13H,4-10H2,1-3H3
InChIKeyXOOSMGOENKFXDT-UHFFFAOYSA-N
XLogP0.26
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 70731455) is 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is CN(C)Cc1nnc(C2CCN(C(=O)CCn3cncn3)CC2)n1C.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XOOSMGOENKFXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O/c1-21(2)10-14-19-20-16(22(14)3)13-4-7-23(8-5-13)15(25)6-9-24-12-17-11-18-24/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 346.44 g/mol, XLogP of 0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 70731455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).