[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

C19H22N4O3 — CID 28785390

IUPAC[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCc1cc2cccc(C(=O)N3CCC(Cn4cc(CO)nn4)CC3)c2o1
InChIInChI=1S/C19H22N4O3/c1-13-9-15-3-2-4-17(18(15)26-13)19(25)22-7-5-14(6-8-22)10-23-11-16(12-24)20-21-23/h2-4,9,11,14,24H,5-8,10,12H2,1H3
InChIKeyCJIGKBIHOGMAHJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.38
Rot. Bonds4

About [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (PubChem CID 28785390) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
PubChem CID28785390
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCc1cc2cccc(C(=O)N3CCC(Cn4cc(CO)nn4)CC3)c2o1
InChIInChI=1S/C19H22N4O3/c1-13-9-15-3-2-4-17(18(15)26-13)19(25)22-7-5-14(6-8-22)10-23-11-16(12-24)20-21-23/h2-4,9,11,14,24H,5-8,10,12H2,1H3
InChIKeyCJIGKBIHOGMAHJ-UHFFFAOYSA-N
XLogP2.38
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The IUPAC name of [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (CID 28785390) is [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The canonical SMILES for [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is Cc1cc2cccc(C(=O)N3CCC(Cn4cc(CO)nn4)CC3)c2o1.
What is the InChIKey of [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The InChIKey is CJIGKBIHOGMAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-9-15-3-2-4-17(18(15)26-13)19(25)22-7-5-14(6-8-22)10-23-11-16(12-24)20-21-23/h2-4,9,11,14,24H,5-8,10,12H2,1H3.
What are the key properties of [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 28785390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).