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

C14H23N7O2 — CID 72887121

IUPAC2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C(CO)CO)CC1
InChIInChI=1S/C14H23N7O2/c1-19-13(6-21-10-15-9-16-21)17-18-14(19)11-2-4-20(5-3-11)12(7-22)8-23/h9-12,22-23H,2-8H2,1H3
InChIKeyMEZSOCMWGZVVOO-UHFFFAOYSA-N
MW321.39 g/mol
LogP-1.01
Rot. Bonds6

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

2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (PubChem CID 72887121) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-[4-[4-methyl-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-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
PubChem CID72887121
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC Name2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESCn1c(Cn2cncn2)nnc1C1CCN(C(CO)CO)CC1
InChIInChI=1S/C14H23N7O2/c1-19-13(6-21-10-15-9-16-21)17-18-14(19)11-2-4-20(5-3-11)12(7-22)8-23/h9-12,22-23H,2-8H2,1H3
InChIKeyMEZSOCMWGZVVOO-UHFFFAOYSA-N
XLogP-1.01
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-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-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (CID 72887121) is 2-[4-[4-methyl-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-methyl-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-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is Cn1c(Cn2cncn2)nnc1C1CCN(C(CO)CO)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is MEZSOCMWGZVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O2/c1-19-13(6-21-10-15-9-16-21)17-18-14(19)11-2-4-20(5-3-11)12(7-22)8-23/h9-12,22-23H,2-8H2,1H3.
What are the key properties of 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
2-[4-[4-methyl-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 321.39 g/mol, XLogP of -1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-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 72887121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).