[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone

C16H17ClN4O2 — CID 91890722

IUPAC[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nnn2c1COC(c1ccc(Cl)cc1)C2)N1CCCC1
InChIInChI=1S/C16H17ClN4O2/c17-12-5-3-11(4-6-12)14-9-21-13(10-23-14)15(18-19-21)16(22)20-7-1-2-8-20/h3-6,14H,1-2,7-10H2
InChIKeyDTUTXOIWHRYFAH-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.44
Rot. Bonds2

About [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone

[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 91890722) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID91890722
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nnn2c1COC(c1ccc(Cl)cc1)C2)N1CCCC1
InChIInChI=1S/C16H17ClN4O2/c17-12-5-3-11(4-6-12)14-9-21-13(10-23-14)15(18-19-21)16(22)20-7-1-2-8-20/h3-6,14H,1-2,7-10H2
InChIKeyDTUTXOIWHRYFAH-UHFFFAOYSA-N
XLogP2.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate
CID 125127304
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 87053621
[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128968
1-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 91889300
1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 125129094
(5-chloro-2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053534
1-[(6R)-6-(4-bromophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperidine-4-carboxamide
CID 125127598
phenyl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053573
1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 87053626
1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
CID 125127758
(2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053566
[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 125127323

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone (CID 91890722) is [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1nnn2c1COC(c1ccc(Cl)cc1)C2)N1CCCC1.
What is the InChIKey of [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DTUTXOIWHRYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-12-5-3-11(4-6-12)14-9-21-13(10-23-14)15(18-19-21)16(22)20-7-1-2-8-20/h3-6,14H,1-2,7-10H2.
What are the key properties of [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone?
[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 332.79 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 91890722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).