N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride

C12H16ClN5O2 — CID 154910876

IUPACN-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CNCC[C@H]1O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H15N5O2.ClH/c18-11-3-4-13-6-10(11)14-12(19)7-1-2-8-9(5-7)16-17-15-8;/h1-2,5,10-11,13,18H,3-4,6H2,(H,14,19)(H,15,16,17);1H/t10-,11+;/m0./s1
InChIKeyWBXSPIOOTABLGJ-VZXYPILPSA-N
MW297.75 g/mol
LogP-0.17
Rot. Bonds2

About N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride

N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride (PubChem CID 154910876) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride
PubChem CID154910876
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC NameN-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CNCC[C@H]1O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H15N5O2.ClH/c18-11-3-4-13-6-10(11)14-12(19)7-1-2-8-9(5-7)16-17-15-8;/h1-2,5,10-11,13,18H,3-4,6H2,(H,14,19)(H,15,16,17);1H/t10-,11+;/m0./s1
InChIKeyWBXSPIOOTABLGJ-VZXYPILPSA-N
XLogP-0.17
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride (CID 154910876) is N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CNCC[C@H]1O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride?
The InChIKey is WBXSPIOOTABLGJ-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15N5O2.ClH/c18-11-3-4-13-6-10(11)14-12(19)7-1-2-8-9(5-7)16-17-15-8;/h1-2,5,10-11,13,18H,3-4,6H2,(H,14,19)(H,15,16,17);1H/t10-,11+;/m0./s1.
What are the key properties of N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride?
N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of -0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-hydroxypiperidin-3-yl]-2H-benzotriazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 154910876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).