N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide

C20H16FN5O4S — CID 2124703

IUPACN-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN5O4S/c21-16-7-2-1-6-15(16)18-23-24-20(25(18)13-8-9-13)31-11-17(27)22-19(28)12-4-3-5-14(10-12)26(29)30/h1-7,10,13H,8-9,11H2,(H,22,27,28)
InChIKeyFEGYLXVTZIGKMV-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.38
Rot. Bonds7

About N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide

N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide (PubChem CID 2124703) has the molecular formula C20H16FN5O4S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
PubChem CID2124703
Molecular FormulaC20H16FN5O4S
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC NameN-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN5O4S/c21-16-7-2-1-6-15(16)18-23-24-20(25(18)13-8-9-13)31-11-17(27)22-19(28)12-4-3-5-14(10-12)26(29)30/h1-7,10,13H,8-9,11H2,(H,22,27,28)
InChIKeyFEGYLXVTZIGKMV-UHFFFAOYSA-N
XLogP3.38
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.38
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 N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide (CID 2124703) is N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide is O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
The InChIKey is FEGYLXVTZIGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4S/c21-16-7-2-1-6-15(16)18-23-24-20(25(18)13-8-9-13)31-11-17(27)22-19(28)12-4-3-5-14(10-12)26(29)30/h1-7,10,13H,8-9,11H2,(H,22,27,28).
What are the key properties of N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide?
N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide has a molecular weight of 441.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide is sourced from PubChem (CID 2124703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).