N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide

C12H13ClFN5S — CID 46246067

IUPACN'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(SCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C12H13ClFN5S/c1-19(2)7-15-11-16-12(18-17-11)20-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3,(H,16,17,18)/b15-7+
InChIKeyJEWQEGQPPDHCHU-VIZOYTHASA-N
MW313.79 g/mol
LogP3.11
Rot. Bonds5

About N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide

N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 46246067) has the molecular formula C12H13ClFN5S and a molecular weight of 313.79 g/mol. Its IUPAC name is N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
PubChem CID46246067
Molecular FormulaC12H13ClFN5S
Molecular Weight313.79 g/mol
Exact Mass313.06
IUPAC NameN'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(SCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C12H13ClFN5S/c1-19(2)7-15-11-16-12(18-17-11)20-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3,(H,16,17,18)/b15-7+
InChIKeyJEWQEGQPPDHCHU-VIZOYTHASA-N
XLogP3.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazole
CID 51876437
1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50743754
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
CID 36688554
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(2,4,5-trimethylphenyl)pyridazine
CID 43937068
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
CID 19209164
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369066
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-2,3-dihydrotetrazole
CID 143961522
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(2,5-dimethylphenyl)pyridazine
CID 43937055
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6-trimethylpyrimidin-4-one
CID 7364280
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615946
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide (CID 46246067) is N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(SCc2c(F)cccc2Cl)n[nH]1.
What is the InChIKey of N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is JEWQEGQPPDHCHU-VIZOYTHASA-N. The full InChI is InChI=1S/C12H13ClFN5S/c1-19(2)7-15-11-16-12(18-17-11)20-6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3,(H,16,17,18)/b15-7+.
What are the key properties of N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide?
N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 313.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 46246067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).