[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone

C13H18N6O — CID 79316530

IUPAC[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cn(C3CNC3)nn2)CC1
InChIInChI=1S/C13H18N6O/c1-2-3-17-4-6-18(7-5-17)13(20)12-10-19(16-15-12)11-8-14-9-11/h1,10-11,14H,3-9H2
InChIKeyFMNYRDMHUCZSHF-UHFFFAOYSA-N
MW274.33 g/mol
LogP-1.19
Rot. Bonds3

About [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone

[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 79316530) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID79316530
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cn(C3CNC3)nn2)CC1
InChIInChI=1S/C13H18N6O/c1-2-3-17-4-6-18(7-5-17)13(20)12-10-19(16-15-12)11-8-14-9-11/h1,10-11,14H,3-9H2
InChIKeyFMNYRDMHUCZSHF-UHFFFAOYSA-N
XLogP-1.19
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 79612748
1-[1-(azetidin-3-yl)triazole-4-carbonyl]azetidine-3-carboxylic acid
CID 79327249
[1-(azetidin-3-yl)triazol-4-yl]-(4-methoxypiperidin-1-yl)methanone
CID 79316756
[1-(azetidin-3-yl)triazol-4-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79316632
1-[1-(azetidin-3-yl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 79316304
1-[1-(azetidin-3-yl)triazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 79319457
(3S)-1-[1-(azetidin-3-yl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 81126368
[1-(azetidin-3-yl)triazol-4-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 79316629
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(azetidin-3-yl)triazol-4-yl]methanone
CID 79318684
[1-(azetidin-3-yl)triazol-4-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114797472
[1-(azetidin-3-yl)triazol-4-yl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219846
1-(azetidin-3-yl)-N-(cyanomethyl)-N-prop-2-ynyltriazole-4-carboxamide
CID 114208752

Frequently Asked Questions

What is the IUPAC name of [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 79316530) is [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2cn(C3CNC3)nn2)CC1.
What is the InChIKey of [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is FMNYRDMHUCZSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-2-3-17-4-6-18(7-5-17)13(20)12-10-19(16-15-12)11-8-14-9-11/h1,10-11,14H,3-9H2.
What are the key properties of [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
[1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 274.33 g/mol, XLogP of -1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-3-yl)triazol-4-yl]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 79316530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).