N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine

C19H25FN4S — CID 74780578

IUPACN-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine
SMILESC=CCn1c(CN(C)CC(C)=CC)nnc1SCc1cccc(F)c1
InChIInChI=1S/C19H25FN4S/c1-5-10-24-18(13-23(4)12-15(3)6-2)21-22-19(24)25-14-16-8-7-9-17(20)11-16/h5-9,11H,1,10,12-14H2,2-4H3
InChIKeyUOWUVZBNWYKDSM-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.29
Rot. Bonds9

About N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine

N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine (PubChem CID 74780578) has the molecular formula C19H25FN4S and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine
PubChem CID74780578
Molecular FormulaC19H25FN4S
Molecular Weight360.50 g/mol
Exact Mass360.18
IUPAC NameN-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine
SMILESC=CCn1c(CN(C)CC(C)=CC)nnc1SCc1cccc(F)c1
InChIInChI=1S/C19H25FN4S/c1-5-10-24-18(13-23(4)12-15(3)6-2)21-22-19(24)25-14-16-8-7-9-17(20)11-16/h5-9,11H,1,10,12-14H2,2-4H3
InChIKeyUOWUVZBNWYKDSM-UHFFFAOYSA-N
XLogP4.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112843184
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638397
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17384031
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634131
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine?
The IUPAC name of N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine (CID 74780578) is N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine.
What is the SMILES notation for N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine?
The canonical SMILES for N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine is C=CCn1c(CN(C)CC(C)=CC)nnc1SCc1cccc(F)c1.
What is the InChIKey of N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine?
The InChIKey is UOWUVZBNWYKDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4S/c1-5-10-24-18(13-23(4)12-15(3)6-2)21-22-19(24)25-14-16-8-7-9-17(20)11-16/h5-9,11H,1,10,12-14H2,2-4H3.
What are the key properties of N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine?
N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine has a molecular weight of 360.50 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N,2-dimethylbut-2-en-1-amine is sourced from PubChem (CID 74780578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).