2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol

C19H21N5O — CID 3068026

IUPAC2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(NN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C19H21N5O/c25-17-12-6-5-11-16(17)18-20-21-19(22-23-13-7-2-8-14-23)24(18)15-9-3-1-4-10-15/h1,3-6,9-12,25H,2,7-8,13-14H2,(H,21,22)
InChIKeyXKQONGLTQOBKMP-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.45
Rot. Bonds4

About 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol

2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol (PubChem CID 3068026) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol
PubChem CID3068026
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(NN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C19H21N5O/c25-17-12-6-5-11-16(17)18-20-21-19(22-23-13-7-2-8-14-23)24(18)15-9-3-1-4-10-15/h1,3-6,9-12,25H,2,7-8,13-14H2,(H,21,22)
InChIKeyXKQONGLTQOBKMP-UHFFFAOYSA-N
XLogP3.45
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol (CID 3068026) is 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nnc(NN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol?
The InChIKey is XKQONGLTQOBKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c25-17-12-6-5-11-16(17)18-20-21-19(22-23-13-7-2-8-14-23)24(18)15-9-3-1-4-10-15/h1,3-6,9-12,25H,2,7-8,13-14H2,(H,21,22).
What are the key properties of 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol?
2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol has a molecular weight of 335.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-5-(piperidin-1-ylamino)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 3068026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).