1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine

C16H12ClFN4S — CID 45115168

IUPAC1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(-c2ccccc2)n1N=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFN4S/c1-23-16-21-20-15(11-6-3-2-4-7-11)22(16)19-10-12-13(17)8-5-9-14(12)18/h2-10H,1H3
InChIKeyUDPGFAVFXSGNDQ-UHFFFAOYSA-N
MW346.82 g/mol
LogP4.34
Rot. Bonds4

About 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine

1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 45115168) has the molecular formula C16H12ClFN4S and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
PubChem CID45115168
Molecular FormulaC16H12ClFN4S
Molecular Weight346.82 g/mol
Exact Mass346.05
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nnc(-c2ccccc2)n1N=Cc1c(F)cccc1Cl
InChIInChI=1S/C16H12ClFN4S/c1-23-16-21-20-15(11-6-3-2-4-7-11)22(16)19-10-12-13(17)8-5-9-14(12)18/h2-10H,1H3
InChIKeyUDPGFAVFXSGNDQ-UHFFFAOYSA-N
XLogP4.34
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,5-dichloro-2-methoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6894640
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998592
5-chloro-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 1298962
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521657
3-(4-tert-butylphenyl)-4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862009
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 6863736
1-(2-chloro-6-fluorophenyl)-N-methylmethanimine
CID 18736702
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6862594
N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 869953
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride
CID 45046994
(E)-N-[3,5-bis(3-methylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
CID 15499601

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine (CID 45115168) is 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is CSc1nnc(-c2ccccc2)n1N=Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is UDPGFAVFXSGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4S/c1-23-16-21-20-15(11-6-3-2-4-7-11)22(16)19-10-12-13(17)8-5-9-14(12)18/h2-10H,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine?
1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 346.82 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 45115168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).