4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione

C18H19ClN4O2S — CID 1017088

IUPAC4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c1-12-21-22-18(26)23(12)20-10-14-8-15(19)17(16(9-14)24-2)25-11-13-6-4-3-5-7-13/h3-9,20H,10-11H2,1-2H3,(H,22,26)
InChIKeyRJPGSFKBCXXZOD-UHFFFAOYSA-N
MW390.90 g/mol
LogP4.23
Rot. Bonds7

About 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 1017088) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID1017088
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c1-12-21-22-18(26)23(12)20-10-14-8-15(19)17(16(9-14)24-2)25-11-13-6-4-3-5-7-13/h3-9,20H,10-11H2,1-2H3,(H,22,26)
InChIKeyRJPGSFKBCXXZOD-UHFFFAOYSA-N
XLogP4.23
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 1017088) is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(C)n[nH]c2=S)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RJPGSFKBCXXZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-12-21-22-18(26)23(12)20-10-14-8-15(19)17(16(9-14)24-2)25-11-13-6-4-3-5-7-13/h3-9,20H,10-11H2,1-2H3,(H,22,26).
What are the key properties of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 390.90 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1017088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).