4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide

C9H6F3N5O — CID 68698210

IUPAC4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N5O/c10-9(11,12)6-3-4(7(13)18)1-2-5(6)8-14-16-17-15-8/h1-3H,(H2,13,18)(H,14,15,16,17)
InChIKeyNSHJZGKFKSIQGG-UHFFFAOYSA-N
MW257.18 g/mol
LogP0.98
Rot. Bonds2

About 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide

4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 68698210) has the molecular formula C9H6F3N5O and a molecular weight of 257.18 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide
PubChem CID68698210
Molecular FormulaC9H6F3N5O
Molecular Weight257.18 g/mol
Exact Mass257.05
IUPAC Name4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N5O/c10-9(11,12)6-3-4(7(13)18)1-2-5(6)8-14-16-17-15-8/h1-3H,(H2,13,18)(H,14,15,16,17)
InChIKeyNSHJZGKFKSIQGG-UHFFFAOYSA-N
XLogP0.98
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide (CID 68698210) is 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide is NC(=O)c1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is NSHJZGKFKSIQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O/c10-9(11,12)6-3-4(7(13)18)1-2-5(6)8-14-16-17-15-8/h1-3H,(H2,13,18)(H,14,15,16,17).
What are the key properties of 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide?
4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 257.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68698210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).