1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride

C12H16ClF3N4O — CID 53444633

IUPAC1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)nnn2C1CCNCC1.O
InChIInChI=1S/C12H13F3N4.ClH.H2O/c13-12(14,15)8-1-2-11-10(7-8)17-18-19(11)9-3-5-16-6-4-9;;/h1-2,7,9,16H,3-6H2;1H;1H2
InChIKeyNDNJPGZTYYDZSO-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.97
Rot. Bonds1

About 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride

1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride (PubChem CID 53444633) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride.

Molecular Properties

Compound Name1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride
PubChem CID53444633
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)nnn2C1CCNCC1.O
InChIInChI=1S/C12H13F3N4.ClH.H2O/c13-12(14,15)8-1-2-11-10(7-8)17-18-19(11)9-3-5-16-6-4-9;;/h1-2,7,9,16H,3-6H2;1H;1H2
InChIKeyNDNJPGZTYYDZSO-UHFFFAOYSA-N
XLogP1.97
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride?
The IUPAC name of 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride (CID 53444633) is 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride.
What is the SMILES notation for 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride?
The canonical SMILES for 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride is Cl.FC(F)(F)c1ccc2c(c1)nnn2C1CCNCC1.O.
What is the InChIKey of 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride?
The InChIKey is NDNJPGZTYYDZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4.ClH.H2O/c13-12(14,15)8-1-2-11-10(7-8)17-18-19(11)9-3-5-16-6-4-9;;/h1-2,7,9,16H,3-6H2;1H;1H2.
What are the key properties of 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride?
1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride has a molecular weight of 324.73 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride is sourced from PubChem (CID 53444633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).