2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C16H10ClF3N6O3S — CID 5275057

IUPAC2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N6O3S/c17-11-6-5-9(7-10(11)16(18,19)20)25-15(22-23-24-25)30-8-14(27)21-12-3-1-2-4-13(12)26(28)29/h1-7H,8H2,(H,21,27)
InChIKeyJOFWPDIPRXGHIA-UHFFFAOYSA-N
MW458.81 g/mol
LogP3.97
Rot. Bonds6

About 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275057) has the molecular formula C16H10ClF3N6O3S and a molecular weight of 458.81 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275057
Molecular FormulaC16H10ClF3N6O3S
Molecular Weight458.81 g/mol
Exact Mass458.02
IUPAC Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF3N6O3S/c17-11-6-5-9(7-10(11)16(18,19)20)25-15(22-23-24-25)30-8-14(27)21-12-3-1-2-4-13(12)26(28)29/h1-7H,8H2,(H,21,27)
InChIKeyJOFWPDIPRXGHIA-UHFFFAOYSA-N
XLogP3.97
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275057) is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is JOFWPDIPRXGHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N6O3S/c17-11-6-5-9(7-10(11)16(18,19)20)25-15(22-23-24-25)30-8-14(27)21-12-3-1-2-4-13(12)26(28)29/h1-7H,8H2,(H,21,27).
What are the key properties of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 458.81 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).