(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine

C18H18BrN5S — CID 6892383

IUPAC(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
SMILESCC(C)c1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccccn1
InChIInChI=1S/C18H18BrN5S/c1-13(2)17-22-23-18(25-12-14-6-8-15(19)9-7-14)24(17)21-11-16-5-3-4-10-20-16/h3-11,13H,12H2,1-2H3/b21-11+
InChIKeyLFBINMXQTNQSHZ-SRZZPIQSSA-N
MW416.35 g/mol
LogP4.73
Rot. Bonds6

About (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine (PubChem CID 6892383) has the molecular formula C18H18BrN5S and a molecular weight of 416.35 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
PubChem CID6892383
Molecular FormulaC18H18BrN5S
Molecular Weight416.35 g/mol
Exact Mass415.05
IUPAC Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
SMILESCC(C)c1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccccn1
InChIInChI=1S/C18H18BrN5S/c1-13(2)17-22-23-18(25-12-14-6-8-15(19)9-7-14)24(17)21-11-16-5-3-4-10-20-16/h3-11,13H,12H2,1-2H3/b21-11+
InChIKeyLFBINMXQTNQSHZ-SRZZPIQSSA-N
XLogP4.73
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)-1-pyridin-2-ylmethanimine
CID 110522095
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892438
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892148
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
CID 6892470
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 6892400
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
3-[(4-bromophenyl)methylsulfanyl]-6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531984
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine?
The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine (CID 6892383) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine is CC(C)c1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccccn1.
What is the InChIKey of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine?
The InChIKey is LFBINMXQTNQSHZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18BrN5S/c1-13(2)17-22-23-18(25-12-14-6-8-15(19)9-7-14)24(17)21-11-16-5-3-4-10-20-16/h3-11,13H,12H2,1-2H3/b21-11+.
What are the key properties of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine?
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine has a molecular weight of 416.35 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 6892383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).