(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione

C15H13ClN4O2S — CID 100598432

IUPAC(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H13ClN4O2S/c1-15(10-2-4-11(16)5-3-10)17-14(23)19(18-15)12-6-8-13(9-7-12)20(21)22/h2-9,18H,1H3,(H,17,23)/t15-/m1/s1
InChIKeyGRWNBDQXUSBVGT-OAHLLOKOSA-N
MW348.82 g/mol
LogP3.32
Rot. Bonds3

About (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione

(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (PubChem CID 100598432) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
PubChem CID100598432
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESC[C@@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H13ClN4O2S/c1-15(10-2-4-11(16)5-3-10)17-14(23)19(18-15)12-6-8-13(9-7-12)20(21)22/h2-9,18H,1H3,(H,17,23)/t15-/m1/s1
InChIKeyGRWNBDQXUSBVGT-OAHLLOKOSA-N
XLogP3.32
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-chlorophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 94850519
(5R)-2,5-bis(4-methoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599639
5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 133185819
2,5-bis(4-chlorophenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 4002488
1-chloro-4-nitrobenzene;ethane
CID 90737802
CID 70381437
CID 70381437
(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100598504
5-butyl-2-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 2905976
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 919922
1-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083541
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (CID 100598432) is (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is C[C@@]1(c2ccc(Cl)cc2)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is GRWNBDQXUSBVGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-15(10-2-4-11(16)5-3-10)17-14(23)19(18-15)12-6-8-13(9-7-12)20(21)22/h2-9,18H,1H3,(H,17,23)/t15-/m1/s1.
What are the key properties of (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 348.82 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 100598432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).