2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone

C17H20N4O2 — CID 167762801

IUPAC2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
SMILESCc1nc(C2CN(C(=O)Cc3ccc4c(c3)CCCO4)C2)n[nH]1
InChIInChI=1S/C17H20N4O2/c1-11-18-17(20-19-11)14-9-21(10-14)16(22)8-12-4-5-15-13(7-12)3-2-6-23-15/h4-5,7,14H,2-3,6,8-10H2,1H3,(H,18,19,20)
InChIKeyOTSYCOASLCAZSR-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.61
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone

2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone (PubChem CID 167762801) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
PubChem CID167762801
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone
SMILESCc1nc(C2CN(C(=O)Cc3ccc4c(c3)CCCO4)C2)n[nH]1
InChIInChI=1S/C17H20N4O2/c1-11-18-17(20-19-11)14-9-21(10-14)16(22)8-12-4-5-15-13(7-12)3-2-6-23-15/h4-5,7,14H,2-3,6,8-10H2,1H3,(H,18,19,20)
InChIKeyOTSYCOASLCAZSR-UHFFFAOYSA-N
XLogP1.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
(2R)-4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]morpholine-2-carboxylic acid
CID 124963505
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815910
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
2-(4-methylsulfonylphenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 118772429
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[4-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110082922
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone (CID 167762801) is 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone is Cc1nc(C2CN(C(=O)Cc3ccc4c(c3)CCCO4)C2)n[nH]1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
The InChIKey is OTSYCOASLCAZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-18-17(20-19-11)14-9-21(10-14)16(22)8-12-4-5-15-13(7-12)3-2-6-23-15/h4-5,7,14H,2-3,6,8-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone?
2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone has a molecular weight of 312.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 167762801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).