4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C18H17ClN4O2S — CID 7672189

IUPAC4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(C)n[nH]c2=S)ccc1OCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-12-21-22-18(26)23(12)20-10-13-7-8-16(17(9-13)24-2)25-11-14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,22,26)/b20-10-
InChIKeyRDPGAIRSHBPYGJ-JMIUGGIZSA-N
MW388.88 g/mol
LogP4.37
Rot. Bonds6

About 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 7672189) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID7672189
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(C)n[nH]c2=S)ccc1OCc1ccccc1Cl
InChIInChI=1S/C18H17ClN4O2S/c1-12-21-22-18(26)23(12)20-10-13-7-8-16(17(9-13)24-2)25-11-14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,22,26)/b20-10-
InChIKeyRDPGAIRSHBPYGJ-JMIUGGIZSA-N
XLogP4.37
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.37
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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126062943
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 40825742
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
4-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341560
N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide
CID 94709942
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3304653
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
4-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7698064
3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520215
(E)-1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-piperidin-1-ylmethanimine
CID 6902534
3-(3-chlorophenyl)-4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879305
4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520591

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 7672189) is 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(C)n[nH]c2=S)ccc1OCc1ccccc1Cl.
What is the InChIKey of 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RDPGAIRSHBPYGJ-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-12-21-22-18(26)23(12)20-10-13-7-8-16(17(9-13)24-2)25-11-14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,22,26)/b20-10-.
What are the key properties of 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 388.88 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7672189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).