N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide

C16H13F3N4O — CID 6736078

IUPACN-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1cccc(C(F)(F)F)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H13F3N4O/c17-16(18,19)12-3-1-2-10(8-12)6-7-20-15(24)11-4-5-13-14(9-11)22-23-21-13/h1-5,8-9H,6-7H2,(H,20,24)(H,21,22,23)
InChIKeyAFHRPAPZVOBBSS-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.95
Rot. Bonds4

About N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide

N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 6736078) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID6736078
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC NameN-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1cccc(C(F)(F)F)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H13F3N4O/c17-16(18,19)12-3-1-2-10(8-12)6-7-20-15(24)11-4-5-13-14(9-11)22-23-21-13/h1-5,8-9H,6-7H2,(H,20,24)(H,21,22,23)
InChIKeyAFHRPAPZVOBBSS-UHFFFAOYSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide (CID 6736078) is N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCc1cccc(C(F)(F)F)c1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is AFHRPAPZVOBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c17-16(18,19)12-3-1-2-10(8-12)6-7-20-15(24)11-4-5-13-14(9-11)22-23-21-13/h1-5,8-9H,6-7H2,(H,20,24)(H,21,22,23).
What are the key properties of N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 334.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)phenyl]ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 6736078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).