4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

C19H21ClN6OS — CID 23309965

IUPAC4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2nc(C)c(C=Nn3c([C@@H]4CCCO4)n[nH]c3=S)c2Cl)c1
InChIInChI=1S/C19H21ClN6OS/c1-11-6-7-12(2)15(9-11)25-17(20)14(13(3)24-25)10-21-26-18(22-23-19(26)28)16-5-4-8-27-16/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyCYFKDMLEBLATHW-INIZCTEOSA-N
MW416.94 g/mol
LogP4.44
Rot. Bonds4

About 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 23309965) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID23309965
Molecular FormulaC19H21ClN6OS
Molecular Weight416.94 g/mol
Exact Mass416.12
IUPAC Name4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2nc(C)c(C=Nn3c([C@@H]4CCCO4)n[nH]c3=S)c2Cl)c1
InChIInChI=1S/C19H21ClN6OS/c1-11-6-7-12(2)15(9-11)25-17(20)14(13(3)24-25)10-21-26-18(22-23-19(26)28)16-5-4-8-27-16/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyCYFKDMLEBLATHW-INIZCTEOSA-N
XLogP4.44
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.94
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (CID 23309965) is 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2nc(C)c(C=Nn3c([C@@H]4CCCO4)n[nH]c3=S)c2Cl)c1.
What is the InChIKey of 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CYFKDMLEBLATHW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c1-11-6-7-12(2)15(9-11)25-17(20)14(13(3)24-25)10-21-26-18(22-23-19(26)28)16-5-4-8-27-16/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,23,28)/t16-/m0/s1.
What are the key properties of 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 416.94 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23309965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).