4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C20H22N4O2S — CID 4776092

IUPAC4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(C(C)C)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(2)16-5-7-18(8-6-16)26-12-17-10-15(4-9-19(17)25-3)11-22-24-13-21-23-20(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,27)
InChIKeyPARJLLJSOUOLKP-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.53
Rot. Bonds7

About 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4776092) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4776092
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(C(C)C)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(2)16-5-7-18(8-6-16)26-12-17-10-15(4-9-19(17)25-3)11-22-24-13-21-23-20(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,27)
InChIKeyPARJLLJSOUOLKP-UHFFFAOYSA-N
XLogP4.53
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294
4-[(Z)-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6314004
4-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866599
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6221458
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1177400
4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 895574
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanimine
CID 71834667

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4776092) is 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(C(C)C)cc1.
What is the InChIKey of 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PARJLLJSOUOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14(2)16-5-7-18(8-6-16)26-12-17-10-15(4-9-19(17)25-3)11-22-24-13-21-23-20(24)27/h4-11,13-14H,12H2,1-3H3,(H,23,27).
What are the key properties of 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 382.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).