4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C14H17N5S2 — CID 114537939

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(CCCn2c(-c3cccs3)n[nH]c2=S)n1
InChIInChI=1S/C14H17N5S2/c1-10-9-11(2)19(17-10)7-4-6-18-13(15-16-14(18)20)12-5-3-8-21-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,16,20)
InChIKeyFKXJRBBBDFKEQD-UHFFFAOYSA-N
MW319.46 g/mol
LogP3.57
Rot. Bonds5

About 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114537939) has the molecular formula C14H17N5S2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID114537939
Molecular FormulaC14H17N5S2
Molecular Weight319.46 g/mol
Exact Mass319.09
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(CCCn2c(-c3cccs3)n[nH]c2=S)n1
InChIInChI=1S/C14H17N5S2/c1-10-9-11(2)19(17-10)7-4-6-18-13(15-16-14(18)20)12-5-3-8-21-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,16,20)
InChIKeyFKXJRBBBDFKEQD-UHFFFAOYSA-N
XLogP3.57
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-cyclopentylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 106005770
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114538137
4-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114184691
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1H-imidazole-2-thione
CID 114538956
4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 55260466
4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 79561512
4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63794475
2,2-dimethyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 106276410

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 114537939) is 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(CCCn2c(-c3cccs3)n[nH]c2=S)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FKXJRBBBDFKEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S2/c1-10-9-11(2)19(17-10)7-4-6-18-13(15-16-14(18)20)12-5-3-8-21-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,16,20).
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 319.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114537939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).