(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H16ClN5O3S — CID 41096307

IUPAC(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H16ClN5O3S/c23-17-12-11-16(13-18(17)28(30)31)24-21(29)19(14-7-3-1-4-8-14)32-22-25-20(26-27-22)15-9-5-2-6-10-15/h1-13,19H,(H,24,29)(H,25,26,27)/t19-/m1/s1
InChIKeyBXZWSGLNCZWANP-LJQANCHMSA-N
MW465.92 g/mol
LogP5.51
Rot. Bonds7

About (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 41096307) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID41096307
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H16ClN5O3S/c23-17-12-11-16(13-18(17)28(30)31)24-21(29)19(14-7-3-1-4-8-14)32-22-25-20(26-27-22)15-9-5-2-6-10-15/h1-13,19H,(H,24,29)(H,25,26,27)/t19-/m1/s1
InChIKeyBXZWSGLNCZWANP-LJQANCHMSA-N
XLogP5.51
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 41096307) is (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BXZWSGLNCZWANP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c23-17-12-11-16(13-18(17)28(30)31)24-21(29)19(14-7-3-1-4-8-14)32-22-25-20(26-27-22)15-9-5-2-6-10-15/h1-13,19H,(H,24,29)(H,25,26,27)/t19-/m1/s1.
What are the key properties of (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 465.92 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 41096307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).