2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone

C13H16N4O — CID 42892427

IUPAC2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C13H16N4O/c1-9-3-2-6-17(8-9)13(18)10-4-5-11-12(7-10)15-16-14-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15,16)
InChIKeyBMZZBJNUCMSQDA-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.83
Rot. Bonds1

About 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone

2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone (PubChem CID 42892427) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone
PubChem CID42892427
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C13H16N4O/c1-9-3-2-6-17(8-9)13(18)10-4-5-11-12(7-10)15-16-14-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15,16)
InChIKeyBMZZBJNUCMSQDA-UHFFFAOYSA-N
XLogP1.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone (CID 42892427) is 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc3n[nH]nc3c2)C1.
What is the InChIKey of 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone?
The InChIKey is BMZZBJNUCMSQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-3-2-6-17(8-9)13(18)10-4-5-11-12(7-10)15-16-14-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15,16).
What are the key properties of 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone?
2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone has a molecular weight of 244.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 42892427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).