2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

C10H15IN4O — CID 9419521

IUPAC2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2cnc(I)n2)CC1
InChIInChI=1S/C10H15IN4O/c1-8-2-4-14(5-3-8)9(16)6-15-7-12-10(11)13-15/h7-8H,2-6H2,1H3
InChIKeyLBUNMLOQKQIQAT-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.14
Rot. Bonds2

About 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 9419521) has the molecular formula C10H15IN4O and a molecular weight of 334.16 g/mol. Its IUPAC name is 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID9419521
Molecular FormulaC10H15IN4O
Molecular Weight334.16 g/mol
Exact Mass334.03
IUPAC Name2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2cnc(I)n2)CC1
InChIInChI=1S/C10H15IN4O/c1-8-2-4-14(5-3-8)9(16)6-15-7-12-10(11)13-15/h7-8H,2-6H2,1H3
InChIKeyLBUNMLOQKQIQAT-UHFFFAOYSA-N
XLogP1.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]-4-methylpiperidine
CID 9420671
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45823979
N-(2-acetamidoethyl)-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56802650
2-(1,2,4-Triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 45809901
2-(3-Amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 61102385
2-(3-Amino-1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 65533788
(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020952
(2R)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020954
(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020956
(2R)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 94020957
1-(4,4-difluoropiperidin-1-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 121184588
2-(1H-1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 126855033

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (CID 9419521) is 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cn2cnc(I)n2)CC1.
What is the InChIKey of 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is LBUNMLOQKQIQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN4O/c1-8-2-4-14(5-3-8)9(16)6-15-7-12-10(11)13-15/h7-8H,2-6H2,1H3.
What are the key properties of 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 334.16 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 9419521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).