5-(piperidin-4-ylmethyl)-2H-benzotriazole

C12H16N4 — CID 84784846

IUPAC5-(piperidin-4-ylmethyl)-2H-benzotriazole
SMILESc1cc2n[nH]nc2cc1CC1CCNCC1
InChIInChI=1S/C12H16N4/c1-2-11-12(15-16-14-11)8-10(1)7-9-3-5-13-6-4-9/h1-2,8-9,13H,3-7H2,(H,14,15,16)
InChIKeyNCBUKTVOIDWSRU-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.50
Rot. Bonds2

About 5-(piperidin-4-ylmethyl)-2H-benzotriazole

5-(piperidin-4-ylmethyl)-2H-benzotriazole (PubChem CID 84784846) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 5-(piperidin-4-ylmethyl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(piperidin-4-ylmethyl)-2H-benzotriazole
PubChem CID84784846
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name5-(piperidin-4-ylmethyl)-2H-benzotriazole
SMILESc1cc2n[nH]nc2cc1CC1CCNCC1
InChIInChI=1S/C12H16N4/c1-2-11-12(15-16-14-11)8-10(1)7-9-3-5-13-6-4-9/h1-2,8-9,13H,3-7H2,(H,14,15,16)
InChIKeyNCBUKTVOIDWSRU-UHFFFAOYSA-N
XLogP1.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6-(piperidin-4-ylmethyl)quinoline
CID 116997415
6-(azepan-4-ylmethyl)quinoline
CID 155906957
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164
4-[[4-(fluoromethyl)phenyl]methyl]piperidine
CID 84675538
4-(piperidin-4-ylmethyl)phenol
CID 17039495
2-amino-4-(piperidin-4-ylmethyl)phenol
CID 117117856
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
3-methyl-5-(pyrrolidin-3-ylmethyl)-2H-indazole
CID 84784140
3-(piperidin-4-ylmethyl)quinoline;dihydrochloride
CID 53407804
1-methyl-5-(piperidin-4-ylmethyl)-2-propylbenzimidazole
CID 96679334
6-(piperidin-4-ylmethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82232043

Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-4-ylmethyl)-2H-benzotriazole?
The IUPAC name of 5-(piperidin-4-ylmethyl)-2H-benzotriazole (CID 84784846) is 5-(piperidin-4-ylmethyl)-2H-benzotriazole.
What is the SMILES notation for 5-(piperidin-4-ylmethyl)-2H-benzotriazole?
The canonical SMILES for 5-(piperidin-4-ylmethyl)-2H-benzotriazole is c1cc2n[nH]nc2cc1CC1CCNCC1.
What is the InChIKey of 5-(piperidin-4-ylmethyl)-2H-benzotriazole?
The InChIKey is NCBUKTVOIDWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-11-12(15-16-14-11)8-10(1)7-9-3-5-13-6-4-9/h1-2,8-9,13H,3-7H2,(H,14,15,16).
What are the key properties of 5-(piperidin-4-ylmethyl)-2H-benzotriazole?
5-(piperidin-4-ylmethyl)-2H-benzotriazole has a molecular weight of 216.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-4-ylmethyl)-2H-benzotriazole is sourced from PubChem (CID 84784846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).