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

C17H26N6O2 — CID 72881974

IUPAC2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C17H26N6O2/c24-10-15(11-25)22-6-3-13(4-7-22)17-20-19-16(23(17)14-1-2-14)9-21-8-5-18-12-21/h5,8,12-15,24-25H,1-4,6-7,9-11H2
InChIKeyPQFBVCRXZMJMPJ-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.39
Rot. Bonds7

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

2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (PubChem CID 72881974) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
PubChem CID72881974
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C17H26N6O2/c24-10-15(11-25)22-6-3-13(4-7-22)17-20-19-16(23(17)14-1-2-14)9-21-8-5-18-12-21/h5,8,12-15,24-25H,1-4,6-7,9-11H2
InChIKeyPQFBVCRXZMJMPJ-UHFFFAOYSA-N
XLogP0.39
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol (CID 72881974) is 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is OCC(CO)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
The InChIKey is PQFBVCRXZMJMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c24-10-15(11-25)22-6-3-13(4-7-22)17-20-19-16(23(17)14-1-2-14)9-21-8-5-18-12-21/h5,8,12-15,24-25H,1-4,6-7,9-11H2.
What are the key properties of 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol?
2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol has a molecular weight of 346.44 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 72881974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).