3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

C12H9ClF3N5O2 — CID 137463068

IUPAC3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)c1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H9ClF3N5O2/c1-5(22)8-7(12(14,15)16)4-3-6(9(8)13)10(23)17-11-18-19-20-21(11)2/h3-4H,1-2H3,(H,17,18,20,23)
InChIKeyHOESDKQALSHOGC-UHFFFAOYSA-N
MW347.68 g/mol
LogP2.34
Rot. Bonds3

About 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 137463068) has the molecular formula C12H9ClF3N5O2 and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID137463068
Molecular FormulaC12H9ClF3N5O2
Molecular Weight347.68 g/mol
Exact Mass347.04
IUPAC Name3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)c1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H9ClF3N5O2/c1-5(22)8-7(12(14,15)16)4-3-6(9(8)13)10(23)17-11-18-19-20-21(11)2/h3-4H,1-2H3,(H,17,18,20,23)
InChIKeyHOESDKQALSHOGC-UHFFFAOYSA-N
XLogP2.34
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 137463068) is 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is CC(=O)c1c(C(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HOESDKQALSHOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O2/c1-5(22)8-7(12(14,15)16)4-3-6(9(8)13)10(23)17-11-18-19-20-21(11)2/h3-4H,1-2H3,(H,17,18,20,23).
What are the key properties of 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 347.68 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-chloro-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 137463068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).