2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol

C15H25N7O2 — CID 72842367

IUPAC2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(CO)CO)CC1
InChIInChI=1S/C15H25N7O2/c1-2-22-14(7-21-11-16-10-17-21)18-19-15(22)12-3-5-20(6-4-12)13(8-23)9-24/h10-13,23-24H,2-9H2,1H3
InChIKeyNHNFMJGLAIRIIQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.53
Rot. Bonds7

About 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol

2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (PubChem CID 72842367) has the molecular formula C15H25N7O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
PubChem CID72842367
Molecular FormulaC15H25N7O2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC Name2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C(CO)CO)CC1
InChIInChI=1S/C15H25N7O2/c1-2-22-14(7-21-11-16-10-17-21)18-19-15(22)12-3-5-20(6-4-12)13(8-23)9-24/h10-13,23-24H,2-9H2,1H3
InChIKeyNHNFMJGLAIRIIQ-UHFFFAOYSA-N
XLogP-0.53
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (CID 72842367) is 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is CCn1c(Cn2cncn2)nnc1C1CCN(C(CO)CO)CC1.
What is the InChIKey of 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is NHNFMJGLAIRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O2/c1-2-22-14(7-21-11-16-10-17-21)18-19-15(22)12-3-5-20(6-4-12)13(8-23)9-24/h10-13,23-24H,2-9H2,1H3.
What are the key properties of 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol has a molecular weight of 335.41 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 72842367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).