3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C12H16ClN5OS — CID 7029028

IUPAC3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(Cl)c(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)n1
InChIInChI=1S/C12H16ClN5OS/c1-2-17-7-9(13)10(16-17)11-14-15-12(20)18(11)6-8-4-3-5-19-8/h7-8H,2-6H2,1H3,(H,15,20)/t8-/m0/s1
InChIKeyMNJDCKGBNWERRY-QMMMGPOBSA-N
MW313.81 g/mol
LogP2.66
Rot. Bonds4

About 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7029028) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7029028
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Name3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1cc(Cl)c(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)n1
InChIInChI=1S/C12H16ClN5OS/c1-2-17-7-9(13)10(16-17)11-14-15-12(20)18(11)6-8-4-3-5-19-8/h7-8H,2-6H2,1H3,(H,15,20)/t8-/m0/s1
InChIKeyMNJDCKGBNWERRY-QMMMGPOBSA-N
XLogP2.66
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 7029028) is 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is CCn1cc(Cl)c(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)n1.
What is the InChIKey of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MNJDCKGBNWERRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-2-17-7-9(13)10(16-17)11-14-15-12(20)18(11)6-8-4-3-5-19-8/h7-8H,2-6H2,1H3,(H,15,20)/t8-/m0/s1.
What are the key properties of 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 313.81 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7029028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).