4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C14H22N4S2 — CID 29073839

IUPAC4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(CCn1c(-c2cccs2)n[nH]c1=S)C(C)C
InChIInChI=1S/C14H22N4S2/c1-10(2)17(11(3)4)7-8-18-13(15-16-14(18)19)12-6-5-9-20-12/h5-6,9-11H,7-8H2,1-4H3,(H,16,19)
InChIKeyTUBQVIMEZDAJEG-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.79
Rot. Bonds6

About 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29073839) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29073839
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)N(CCn1c(-c2cccs2)n[nH]c1=S)C(C)C
InChIInChI=1S/C14H22N4S2/c1-10(2)17(11(3)4)7-8-18-13(15-16-14(18)19)12-6-5-9-20-12/h5-6,9-11H,7-8H2,1-4H3,(H,16,19)
InChIKeyTUBQVIMEZDAJEG-UHFFFAOYSA-N
XLogP3.79
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-methylpyrazol-3-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106105623
4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 55260466
N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 79561512
4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 61480093
4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114537939
4-(3-cyclopentylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106005770
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51230882
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114184691

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 29073839) is 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC(C)N(CCn1c(-c2cccs2)n[nH]c1=S)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is TUBQVIMEZDAJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-10(2)17(11(3)4)7-8-18-13(15-16-14(18)19)12-6-5-9-20-12/h5-6,9-11H,7-8H2,1-4H3,(H,16,19).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 310.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29073839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).