[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

C14H16N4O2 — CID 154736073

IUPAC[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CC(CO)C1
InChIInChI=1S/C14H16N4O2/c1-10-4-12(18-9-15-8-16-18)2-3-13(10)14(20)17-5-11(6-17)7-19/h2-4,8-9,11,19H,5-7H2,1H3
InChIKeyUWOKJRWNWLXGOT-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.64
Rot. Bonds3

About [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 154736073) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID154736073
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CC(CO)C1
InChIInChI=1S/C14H16N4O2/c1-10-4-12(18-9-15-8-16-18)2-3-13(10)14(20)17-5-11(6-17)7-19/h2-4,8-9,11,19H,5-7H2,1H3
InChIKeyUWOKJRWNWLXGOT-UHFFFAOYSA-N
XLogP0.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119625497
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169501
2-methyl-N-piperidin-4-yl-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 119826397
5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
CID 122056814
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
2-methyl-N-(3-piperazin-1-ylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 119394617

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 154736073) is [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is Cc1cc(-n2cncn2)ccc1C(=O)N1CC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is UWOKJRWNWLXGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-4-12(18-9-15-8-16-18)2-3-13(10)14(20)17-5-11(6-17)7-19/h2-4,8-9,11,19H,5-7H2,1H3.
What are the key properties of [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 272.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 154736073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).