5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione

C10H14N4OS — CID 23006916

IUPAC5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCn1nc(C)c(Cc2n[nH]c(=S)o2)c1C
InChIInChI=1S/C10H14N4OS/c1-4-14-7(3)8(6(2)13-14)5-9-11-12-10(16)15-9/h4-5H2,1-3H3,(H,12,16)
InChIKeyYXQSAZFNFHRGGK-UHFFFAOYSA-N
MW238.32 g/mol
LogP2.16
Rot. Bonds3

About 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione

5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 23006916) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID23006916
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCn1nc(C)c(Cc2n[nH]c(=S)o2)c1C
InChIInChI=1S/C10H14N4OS/c1-4-14-7(3)8(6(2)13-14)5-9-11-12-10(16)15-9/h4-5H2,1-3H3,(H,12,16)
InChIKeyYXQSAZFNFHRGGK-UHFFFAOYSA-N
XLogP2.16
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 52.16
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

5-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 5273434
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 7022224
4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
CID 43648133
5-nonyl-3H-1,3,4-oxadiazole-2-thione
CID 10988022
4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
CID 103027318
5-[2-(dimethylamino)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 71337557
4-amino-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 23006497
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine;hydrochloride
CID 71755396
5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 23007330
5-tert-butyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 86790632
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
CID 75498286
5-(2-ethoxyethyl)-3H-1,3,4-oxadiazole-2-thione
CID 62591020

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione (CID 23006916) is 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione is CCn1nc(C)c(Cc2n[nH]c(=S)o2)c1C.
What is the InChIKey of 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is YXQSAZFNFHRGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-4-14-7(3)8(6(2)13-14)5-9-11-12-10(16)15-9/h4-5H2,1-3H3,(H,12,16).
What are the key properties of 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 238.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 23006916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).