3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C15H24N8O — CID 72850529

IUPAC3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCN)CC1
InChIInChI=1S/C15H24N8O/c1-2-23-13(9-22-11-17-10-18-22)19-20-15(23)12-4-7-21(8-5-12)14(24)3-6-16/h10-12H,2-9,16H2,1H3
InChIKeyDPKRSQOAUCKWOD-UHFFFAOYSA-N
MW332.41 g/mol
LogP-0.01
Rot. Bonds6

About 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 72850529) has the molecular formula C15H24N8O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID72850529
Molecular FormulaC15H24N8O
Molecular Weight332.41 g/mol
Exact Mass332.21
IUPAC Name3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCN)CC1
InChIInChI=1S/C15H24N8O/c1-2-23-13(9-22-11-17-10-18-22)19-20-15(23)12-4-7-21(8-5-12)14(24)3-6-16/h10-12H,2-9,16H2,1H3
InChIKeyDPKRSQOAUCKWOD-UHFFFAOYSA-N
XLogP-0.01
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 72850529) is 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCn1c(Cn2cncn2)nnc1C1CCN(C(=O)CCN)CC1.
What is the InChIKey of 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is DPKRSQOAUCKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N8O/c1-2-23-13(9-22-11-17-10-18-22)19-20-15(23)12-4-7-21(8-5-12)14(24)3-6-16/h10-12H,2-9,16H2,1H3.
What are the key properties of 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 332.41 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72850529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).