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

C14H20N6O2 — CID 45174204

IUPAC[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)N1CCCC(Cn2cc(CO)nn2)C1
InChIInChI=1S/C14H20N6O2/c1-18-6-4-15-13(18)14(22)19-5-2-3-11(7-19)8-20-9-12(10-21)16-17-20/h4,6,9,11,21H,2-3,5,7-8,10H2,1H3
InChIKeyNXCSPVKJTKWLPK-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.06
Rot. Bonds4

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

[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 45174204) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID45174204
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)N1CCCC(Cn2cc(CO)nn2)C1
InChIInChI=1S/C14H20N6O2/c1-18-6-4-15-13(18)14(22)19-5-2-3-11(7-19)8-20-9-12(10-21)16-17-20/h4,6,9,11,21H,2-3,5,7-8,10H2,1H3
InChIKeyNXCSPVKJTKWLPK-UHFFFAOYSA-N
XLogP0.06
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone (CID 45174204) is [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)N1CCCC(Cn2cc(CO)nn2)C1.
What is the InChIKey of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is NXCSPVKJTKWLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-18-6-4-15-13(18)14(22)19-5-2-3-11(7-19)8-20-9-12(10-21)16-17-20/h4,6,9,11,21H,2-3,5,7-8,10H2,1H3.
What are the key properties of [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone?
[3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 304.35 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 45174204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).