3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H11ClN4S — CID 115390160

IUPAC3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccc(Cl)cn2)n[nH]c1=S
InChIInChI=1S/C10H11ClN4S/c1-6(2)15-9(13-14-10(15)16)8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H,14,16)
InChIKeyBQYRONLKLUGPKO-UHFFFAOYSA-N
MW254.75 g/mol
LogP3.24
Rot. Bonds2

About 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390160) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390160
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccc(Cl)cn2)n[nH]c1=S
InChIInChI=1S/C10H11ClN4S/c1-6(2)15-9(13-14-10(15)16)8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H,14,16)
InChIKeyBQYRONLKLUGPKO-UHFFFAOYSA-N
XLogP3.24
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 53.24
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

3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104639086
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82815406
3-(2-chloro-6-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390044
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
3-(2-methyl-1,3-thiazol-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390154
3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300129
3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115389996
3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390021

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390160) is 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2ccc(Cl)cn2)n[nH]c1=S.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BQYRONLKLUGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-6(2)15-9(13-14-10(15)16)8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H,14,16).
What are the key properties of 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.75 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).