4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

C16H26N8O — CID 72856957

IUPAC4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1
InChIInChI=1S/C16H26N8O/c1-3-7-18-16(25)22-8-5-13(6-9-22)15-21-20-14(24(15)4-2)10-23-12-17-11-19-23/h11-13H,3-10H2,1-2H3,(H,18,25)
InChIKeyMXTQNFSOIYYQTD-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.24
Rot. Bonds6

About 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide (PubChem CID 72856957) has the molecular formula C16H26N8O and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
PubChem CID72856957
Molecular FormulaC16H26N8O
Molecular Weight346.44 g/mol
Exact Mass346.22
IUPAC Name4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1
InChIInChI=1S/C16H26N8O/c1-3-7-18-16(25)22-8-5-13(6-9-22)15-21-20-14(24(15)4-2)10-23-12-17-11-19-23/h11-13H,3-10H2,1-2H3,(H,18,25)
InChIKeyMXTQNFSOIYYQTD-UHFFFAOYSA-N
XLogP1.24
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide (CID 72856957) is 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide is CCCNC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1.
What is the InChIKey of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide?
The InChIKey is MXTQNFSOIYYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O/c1-3-7-18-16(25)22-8-5-13(6-9-22)15-21-20-14(24(15)4-2)10-23-12-17-11-19-23/h11-13H,3-10H2,1-2H3,(H,18,25).
What are the key properties of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide?
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide has a molecular weight of 346.44 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 72856957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).