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

C9H13N5S — CID 7015933

IUPAC4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C9H13N5S/c1-3-14-8(10-11-9(14)15)6-13-5-4-7(2)12-13/h4-5H,3,6H2,1-2H3,(H,11,15)
InChIKeyAYJOFKMXNRVXNU-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.51
Rot. Bonds3

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

4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7015933) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7015933
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cn2ccc(C)n2)n[nH]c1=S
InChIInChI=1S/C9H13N5S/c1-3-14-8(10-11-9(14)15)6-13-5-4-7(2)12-13/h4-5H,3,6H2,1-2H3,(H,11,15)
InChIKeyAYJOFKMXNRVXNU-UHFFFAOYSA-N
XLogP1.51
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.51
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-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842831
3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4249375
4-butyl-5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 5050469
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
4H-[1,2,4]Triazole-3-thiol, 5-(3-difluoromethyl-5-methylpyrazol-1-ylmethyl)-4-ethyl-
CID 6426053
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
3-(1,3-Dimethyl-1H-pyrazol-4-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
CID 842864
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 5144745
4-(1,3-dimethyl-1H-pyrazol-4-yl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
CID 4775569
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
CID 3334765

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 7015933) is 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is CCn1c(Cn2ccc(C)n2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AYJOFKMXNRVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-3-14-8(10-11-9(14)15)6-13-5-4-7(2)12-13/h4-5H,3,6H2,1-2H3,(H,11,15).
What are the key properties of 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7015933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).