(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

C20H21ClN4OS — CID 6892118

IUPAC(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCCCCOc1ccccc1/C=N/n1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-2-3-12-26-19-7-5-4-6-17(19)13-23-25-15-22-24-20(25)27-14-16-8-10-18(21)11-9-16/h4-11,13,15H,2-3,12,14H2,1H3/b23-13+
InChIKeyXVNIMTJMPDZUST-YDZHTSKRSA-N
MW400.94 g/mol
LogP5.28
Rot. Bonds9

About (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 6892118) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
PubChem CID6892118
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCCCCOc1ccccc1/C=N/n1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-2-3-12-26-19-7-5-4-6-17(19)13-23-25-15-22-24-20(25)27-14-16-8-10-18(21)11-9-16/h4-11,13,15H,2-3,12,14H2,1H3/b23-13+
InChIKeyXVNIMTJMPDZUST-YDZHTSKRSA-N
XLogP5.28
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine with MolForge

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Related Compounds

(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
CID 135571875
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
CID 6892113
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-2-propoxyphenyl)methanimine
CID 7710575
3-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,2-diol
CID 135558345
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 20998661
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propoxyphenyl)methanimine
CID 6863738
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 40874788
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 22693938
1-[(Z)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
CID 136732639
1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
CID 135773813
N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 1181348

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 6892118) is (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is CCCCOc1ccccc1/C=N/n1cnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is XVNIMTJMPDZUST-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-2-3-12-26-19-7-5-4-6-17(19)13-23-25-15-22-24-20(25)27-14-16-8-10-18(21)11-9-16/h4-11,13,15H,2-3,12,14H2,1H3/b23-13+.
What are the key properties of (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 400.94 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6892118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).