[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C15H21N5O2 — CID 45205533

IUPAC[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCCC(Cn2cc(CO)nn2)C1
InChIInChI=1S/C15H21N5O2/c1-18-6-3-5-14(18)15(22)19-7-2-4-12(8-19)9-20-10-13(11-21)16-17-20/h3,5-6,10,12,21H,2,4,7-9,11H2,1H3
InChIKeyPHOKLYPFBSTPOW-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.66
Rot. Bonds4

About [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 45205533) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID45205533
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCCC(Cn2cc(CO)nn2)C1
InChIInChI=1S/C15H21N5O2/c1-18-6-3-5-14(18)15(22)19-7-2-4-12(8-19)9-20-10-13(11-21)16-17-20/h3,5-6,10,12,21H,2,4,7-9,11H2,1H3
InChIKeyPHOKLYPFBSTPOW-UHFFFAOYSA-N
XLogP0.66
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 45205533) is [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCCC(Cn2cc(CO)nn2)C1.
What is the InChIKey of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is PHOKLYPFBSTPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-18-6-3-5-14(18)15(22)19-7-2-4-12(8-19)9-20-10-13(11-21)16-17-20/h3,5-6,10,12,21H,2,4,7-9,11H2,1H3.
What are the key properties of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 303.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 45205533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).