(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine

C19H18ClN5O2S — CID 6892217

IUPAC(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClN5O2S/c1-2-5-18-22-23-19(28-13-14-8-10-16(20)11-9-14)24(18)21-12-15-6-3-4-7-17(15)25(26)27/h3-4,6-12H,2,5,13H2,1H3/b21-12+
InChIKeyUWWSBZPQUIKXNY-CIAFOILYSA-N
MW415.91 g/mol
LogP4.97
Rot. Bonds8

About (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine (PubChem CID 6892217) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
PubChem CID6892217
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClN5O2S/c1-2-5-18-22-23-19(28-13-14-8-10-16(20)11-9-14)24(18)21-12-15-6-3-4-7-17(15)25(26)27/h3-4,6-12H,2,5,13H2,1H3/b21-12+
InChIKeyUWWSBZPQUIKXNY-CIAFOILYSA-N
XLogP4.97
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892148
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine
CID 6892157
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
CID 45140906
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 6892186
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892190
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 135601538
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine (CID 6892217) is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine is CCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine?
The InChIKey is UWWSBZPQUIKXNY-CIAFOILYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-2-5-18-22-23-19(28-13-14-8-10-16(20)11-9-14)24(18)21-12-15-6-3-4-7-17(15)25(26)27/h3-4,6-12H,2,5,13H2,1H3/b21-12+.
What are the key properties of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine?
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine has a molecular weight of 415.91 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine is sourced from PubChem (CID 6892217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).