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

C11H17N5S — CID 7017056

IUPAC4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccnn1Cc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H17N5S/c1-8(2)6-15-10(13-14-11(15)17)7-16-9(3)4-5-12-16/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyXBKADOJGLQVCSR-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.15
Rot. Bonds4

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

4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7017056) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7017056
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccnn1Cc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H17N5S/c1-8(2)6-15-10(13-14-11(15)17)7-16-9(3)4-5-12-16/h4-5,8H,6-7H2,1-3H3,(H,14,17)
InChIKeyXBKADOJGLQVCSR-UHFFFAOYSA-N
XLogP2.15
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.15
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

3-(4-chloro-1-methylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4249375
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
4-(2-methylpropyl)-3-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 843430
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
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
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-isobutyl-4H-1,2,4-triazole-3-thiol
CID 4765372
4-butyl-5-(1,5-dimethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4765407

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 7017056) is 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccnn1Cc1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XBKADOJGLQVCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-8(2)6-15-10(13-14-11(15)17)7-16-9(3)4-5-12-16/h4-5,8H,6-7H2,1-3H3,(H,14,17).
What are the key properties of 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 251.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[(5-methylpyrazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).