3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione

C11H12N4S — CID 107585890

IUPAC3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cncc(-n2c(C3CC3)n[nH]c2=S)c1
InChIInChI=1S/C11H12N4S/c1-7-4-9(6-12-5-7)15-10(8-2-3-8)13-14-11(15)16/h4-6,8H,2-3H2,1H3,(H,14,16)
InChIKeyBSRJHHLQGANGQX-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.51
Rot. Bonds2

About 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107585890) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
PubChem CID107585890
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cncc(-n2c(C3CC3)n[nH]c2=S)c1
InChIInChI=1S/C11H12N4S/c1-7-4-9(6-12-5-7)15-10(8-2-3-8)13-14-11(15)16/h4-6,8H,2-3H2,1H3,(H,14,16)
InChIKeyBSRJHHLQGANGQX-UHFFFAOYSA-N
XLogP2.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-methylphenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 29071152
2-chloro-5-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 29129917
3-cyclopropyl-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 29071766
4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione
CID 3708877
3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
CID 4962443
3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 155490632
4-(4-methylphenyl)-3-[(1S,2S)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 932501
4-(3-methylphenyl)-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
CID 81488298
3-methyl-5-pyrrolidin-1-ylpyridine
CID 89217825
3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389396
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
3-[5-(azetidin-3-yl)imidazol-1-yl]-5-methylpyridine
CID 107587235

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione (CID 107585890) is 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione is Cc1cncc(-n2c(C3CC3)n[nH]c2=S)c1.
What is the InChIKey of 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BSRJHHLQGANGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-7-4-9(6-12-5-7)15-10(8-2-3-8)13-14-11(15)16/h4-6,8H,2-3H2,1H3,(H,14,16).
What are the key properties of 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 232.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(5-methyl-3-pyridinyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107585890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).