4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C20H22N4OS — CID 110519305

IUPAC4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(COc2ccccc2/C=N\n2c(C(C)C)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4OS/c1-14(2)19-22-23-20(26)24(19)21-12-17-6-4-5-7-18(17)25-13-16-10-8-15(3)9-11-16/h4-12,14H,13H2,1-3H3,(H,23,26)/b21-12-
InChIKeyHUYPFHCGISMARZ-MTJSOVHGSA-N
MW366.49 g/mol
LogP4.83
Rot. Bonds6

About 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519305) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519305
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(COc2ccccc2/C=N\n2c(C(C)C)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4OS/c1-14(2)19-22-23-20(26)24(19)21-12-17-6-4-5-7-18(17)25-13-16-10-8-15(3)9-11-16/h4-12,14H,13H2,1-3H3,(H,23,26)/b21-12-
InChIKeyHUYPFHCGISMARZ-MTJSOVHGSA-N
XLogP4.83
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339569
4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 40816797
4-[(Z)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710605
4-[(E)-(2-bromophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6895471
4-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519286
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8863541
2-[2-[(E)-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 5350837
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 23411795
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 110521521
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 110519305) is 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(COc2ccccc2/C=N\n2c(C(C)C)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HUYPFHCGISMARZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14(2)19-22-23-20(26)24(19)21-12-17-6-4-5-7-18(17)25-13-16-10-8-15(3)9-11-16/h4-12,14H,13H2,1-3H3,(H,23,26)/b21-12-.
What are the key properties of 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.49 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).