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

C13H18N4O2S — CID 133185819

IUPAC5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESCCCCC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C13H18N4O2S/c1-3-4-9-13(2)14-12(20)16(15-13)10-5-7-11(8-6-10)17(18)19/h5-8,15H,3-4,9H2,1-2H3,(H,14,20)
InChIKeyQNFNFCJJCPILCQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.70
Rot. Bonds5

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

5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (PubChem CID 133185819) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
PubChem CID133185819
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESCCCCC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C13H18N4O2S/c1-3-4-9-13(2)14-12(20)16(15-13)10-5-7-11(8-6-10)17(18)19/h5-8,15H,3-4,9H2,1-2H3,(H,14,20)
InChIKeyQNFNFCJJCPILCQ-UHFFFAOYSA-N
XLogP2.70
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.70
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

(5R)-5-(4-chlorophenyl)-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 100598432
2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
CID 134916955
ethanol;3-(4-nitrophenyl)-1,2-dihydrotriazole
CID 159191318
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
5-decyl-5-[1-(4-nitrophenyl)piperazin-2-yl]-1,3-diazinane-2,4,6-trione
CID 54047031
1-butyltellanyl-4-nitrobenzene
CID 11709306
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-hydroxyimino-1-(4-nitrophenyl)hexan-1-one
CID 174584946
4-N,1-dibutyl-2-N,3-bis(4-nitrophenyl)-1,3-diazetidine-2,4-diimine
CID 134938951
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-hexan-2-yl-4-nitrobenzene
CID 57119541

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione (CID 133185819) is 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is CCCCC1(C)NC(=S)N(c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is QNFNFCJJCPILCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-4-9-13(2)14-12(20)16(15-13)10-5-7-11(8-6-10)17(18)19/h5-8,15H,3-4,9H2,1-2H3,(H,14,20).
What are the key properties of 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione?
5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 294.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-methyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 133185819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).