3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H20N6O2S — CID 135767779

IUPAC3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-n3nc(C)cc3C)n[nH]c2=S)c(O)c1
InChIInChI=1S/C17H20N6O2S/c1-4-7-25-14-6-5-13(15(24)9-14)10-18-23-16(19-20-17(23)26)22-12(3)8-11(2)21-22/h5-6,8-10,24H,4,7H2,1-3H3,(H,20,26)/b18-10+
InChIKeySZSWUCLBLRRRGI-VCHYOVAHSA-N
MW372.45 g/mol
LogP3.12
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135767779) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135767779
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-n3nc(C)cc3C)n[nH]c2=S)c(O)c1
InChIInChI=1S/C17H20N6O2S/c1-4-7-25-14-6-5-13(15(24)9-14)10-18-23-16(19-20-17(23)26)22-12(3)8-11(2)21-22/h5-6,8-10,24H,4,7H2,1-3H3,(H,20,26)/b18-10+
InChIKeySZSWUCLBLRRRGI-VCHYOVAHSA-N
XLogP3.12
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135606325
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700
4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358815
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358106
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617951
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872790
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135767779) is 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N/n2c(-n3nc(C)cc3C)n[nH]c2=S)c(O)c1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SZSWUCLBLRRRGI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-4-7-25-14-6-5-13(15(24)9-14)10-18-23-16(19-20-17(23)26)22-12(3)8-11(2)21-22/h5-6,8-10,24H,4,7H2,1-3H3,(H,20,26)/b18-10+.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 372.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135767779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).