2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione

C9H10N4S — CID 170856771

IUPAC2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione
SMILESCCn1[nH]c(-c2cccnc2)nc1=S
InChIInChI=1S/C9H10N4S/c1-2-13-9(14)11-8(12-13)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,11,12,14)
InChIKeyAFAMAJYGBNGJRL-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.02
Rot. Bonds2

About 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione

2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione (PubChem CID 170856771) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione
PubChem CID170856771
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione
SMILESCCn1[nH]c(-c2cccnc2)nc1=S
InChIInChI=1S/C9H10N4S/c1-2-13-9(14)11-8(12-13)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,11,12,14)
InChIKeyAFAMAJYGBNGJRL-UHFFFAOYSA-N
XLogP2.02
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.02
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

2-ethyl-5-pyridin-3-yl-1H-pyrazol-3-one
CID 58200639
N,N-diethyl-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine
CID 154759721
3-(5-pentyl-1H-imidazol-2-yl)pyridine
CID 69088600
N-[(4-methylphenyl)methyl]-5-pyridin-3-yl-1H-1,2,4-triazol-3-amine
CID 163428540
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 94077043
3-(2-methyl-1H-diazet-3-yl)pyridine
CID 144904060
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365
4-(ethylaminomethyl)-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 135978217
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
3-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)pyridine
CID 18726700

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione (CID 170856771) is 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione is CCn1[nH]c(-c2cccnc2)nc1=S.
What is the InChIKey of 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is AFAMAJYGBNGJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-2-13-9(14)11-8(12-13)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,11,12,14).
What are the key properties of 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione?
2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 206.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-pyridin-3-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 170856771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).