sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide

C14H15F3N5NaO — CID 157209842

IUPACsodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide
SMILESCCCn1nnnc1[N-]C(=O)c1ccc(C(F)(F)F)c(C)c1C.[Na+]
InChIInChI=1S/C14H16F3N5O.Na/c1-4-7-22-13(19-20-21-22)18-12(23)10-5-6-11(14(15,16)17)9(3)8(10)2;/h5-6H,4,7H2,1-3H3,(H,18,19,21,23);/q;+1/p-1
InChIKeyXVMHXDBKXUNDLY-UHFFFAOYSA-M
MW349.29 g/mol
LogP0.57
Rot. Bonds4

About sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide

sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide (PubChem CID 157209842) has the molecular formula C14H15F3N5NaO and a molecular weight of 349.29 g/mol. Its IUPAC name is sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide.

Molecular Properties

Compound Namesodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide
PubChem CID157209842
Molecular FormulaC14H15F3N5NaO
Molecular Weight349.29 g/mol
Exact Mass349.11
IUPAC Namesodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide
SMILESCCCn1nnnc1[N-]C(=O)c1ccc(C(F)(F)F)c(C)c1C.[Na+]
InChIInChI=1S/C14H16F3N5O.Na/c1-4-7-22-13(19-20-21-22)18-12(23)10-5-6-11(14(15,16)17)9(3)8(10)2;/h5-6H,4,7H2,1-3H3,(H,18,19,21,23);/q;+1/p-1
InChIKeyXVMHXDBKXUNDLY-UHFFFAOYSA-M
XLogP0.57
TPSA74.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide?
The IUPAC name of sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide (CID 157209842) is sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide.
What is the SMILES notation for sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide?
The canonical SMILES for sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide is CCCn1nnnc1[N-]C(=O)c1ccc(C(F)(F)F)c(C)c1C.[Na+].
What is the InChIKey of sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide?
The InChIKey is XVMHXDBKXUNDLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3N5O.Na/c1-4-7-22-13(19-20-21-22)18-12(23)10-5-6-11(14(15,16)17)9(3)8(10)2;/h5-6H,4,7H2,1-3H3,(H,18,19,21,23);/q;+1/p-1.
What are the key properties of sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide?
sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide has a molecular weight of 349.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2,3-dimethyl-4-(trifluoromethyl)benzoyl]-(1-propyltetrazol-5-yl)azanide is sourced from PubChem (CID 157209842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).