3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol

C17H25N5O — CID 56723180

IUPAC3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol
SMILESCC(Cn1cncn1)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C17H25N5O/c1-14(10-22-13-18-12-19-22)20-16-5-7-21(8-6-16)11-15-3-2-4-17(23)9-15/h2-4,9,12-14,16,20,23H,5-8,10-11H2,1H3
InChIKeyKIGYYJMGSSRUAY-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.63
Rot. Bonds6

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

3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol (PubChem CID 56723180) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol
PubChem CID56723180
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol
SMILESCC(Cn1cncn1)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C17H25N5O/c1-14(10-22-13-18-12-19-22)20-16-5-7-21(8-6-16)11-15-3-2-4-17(23)9-15/h2-4,9,12-14,16,20,23H,5-8,10-11H2,1H3
InChIKeyKIGYYJMGSSRUAY-UHFFFAOYSA-N
XLogP1.63
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol (CID 56723180) is 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol is CC(Cn1cncn1)NC1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol?
The InChIKey is KIGYYJMGSSRUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-14(10-22-13-18-12-19-22)20-16-5-7-21(8-6-16)11-15-3-2-4-17(23)9-15/h2-4,9,12-14,16,20,23H,5-8,10-11H2,1H3.
What are the key properties of 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol?
3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol has a molecular weight of 315.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 56723180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).