4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

C18H19N7S — CID 19583697

IUPAC4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnn(C(C)c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H19N7S/c1-13-8-20-24(10-13)14(2)17-21-22-18(26)25(17)16-9-19-23(12-16)11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H,22,26)
InChIKeyOLFCBLFKHWYZLR-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.29
Rot. Bonds5

About 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione

4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 19583697) has the molecular formula C18H19N7S and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID19583697
Molecular FormulaC18H19N7S
Molecular Weight365.47 g/mol
Exact Mass365.14
IUPAC Name4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnn(C(C)c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C18H19N7S/c1-13-8-20-24(10-13)14(2)17-21-22-18(26)25(17)16-9-19-23(12-16)11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H,22,26)
InChIKeyOLFCBLFKHWYZLR-UHFFFAOYSA-N
XLogP3.29
TPSA69.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17024009
4-(1-benzylpyrazol-4-yl)-3-[(1R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 51392352
4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 51392425
4-(1-benzylpyrazol-4-yl)-3-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole-5-thione
CID 17023719
4-(1-benzylpyrazol-4-yl)-3-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 19583967
4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 19583984
3-[1-(4-bromopyrazol-1-yl)ethyl]-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17024310
4-(1-benzylpyrazol-4-yl)-3-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-1,2,4-triazole-5-thione
CID 19583615
3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17023561
4-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)-1H-1,2,4-triazole-5-thione
CID 19588373
bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride
CID 163329748
N-(1-benzylpyrazol-3-yl)-5-[(1R)-1-(4-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 51388442

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 19583697) is 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1cnn(C(C)c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OLFCBLFKHWYZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7S/c1-13-8-20-24(10-13)14(2)17-21-22-18(26)25(17)16-9-19-23(12-16)11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H,22,26).
What are the key properties of 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 365.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-3-[1-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19583697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).