(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C14H17ClN4O3 — CID 129487453

IUPAC(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCOCc1nc([C@@H]2CCCCN2C(=O)c2ccoc2Cl)n[nH]1
InChIInChI=1S/C14H17ClN4O3/c1-21-8-11-16-13(18-17-11)10-4-2-3-6-19(10)14(20)9-5-7-22-12(9)15/h5,7,10H,2-4,6,8H2,1H3,(H,16,17,18)/t10-/m0/s1
InChIKeyNJETUGOWQXKEJS-JTQLQIEISA-N
MW324.77 g/mol
LogP2.56
Rot. Bonds4

About (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 129487453) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID129487453
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCOCc1nc([C@@H]2CCCCN2C(=O)c2ccoc2Cl)n[nH]1
InChIInChI=1S/C14H17ClN4O3/c1-21-8-11-16-13(18-17-11)10-4-2-3-6-19(10)14(20)9-5-7-22-12(9)15/h5,7,10H,2-4,6,8H2,1H3,(H,16,17,18)/t10-/m0/s1
InChIKeyNJETUGOWQXKEJS-JTQLQIEISA-N
XLogP2.56
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 129492216
2-(2-fluorophenyl)-1-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 128994930
cis-(1S,3R)-3-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066980
2-(1-hydroxycyclohexyl)-1-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 129492315
(2-chlorofuran-3-yl)-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 106686355
N-(1,4-dimethyl-2-oxo-3-pyridinyl)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 167760849
(2-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
2-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpyrimidine
CID 154778622
(2R)-1-(2-chlorofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 106683530
(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 112748131
(2-chlorofuran-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 106686175

Frequently Asked Questions

What is the IUPAC name of (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 129487453) is (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is COCc1nc([C@@H]2CCCCN2C(=O)c2ccoc2Cl)n[nH]1.
What is the InChIKey of (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is NJETUGOWQXKEJS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-21-8-11-16-13(18-17-11)10-4-2-3-6-19(10)14(20)9-5-7-22-12(9)15/h5,7,10H,2-4,6,8H2,1H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 324.77 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 129487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).