N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C18H20FN5S — CID 979449

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCN(C)c1ccc(CNn2cnnc2SCc2ccccc2F)cc1
InChIInChI=1S/C18H20FN5S/c1-23(2)16-9-7-14(8-10-16)11-21-24-13-20-22-18(24)25-12-15-5-3-4-6-17(15)19/h3-10,13,21H,11-12H2,1-2H3
InChIKeyQHWNOEVVYXROHF-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.52
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 979449) has the molecular formula C18H20FN5S and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID979449
Molecular FormulaC18H20FN5S
Molecular Weight357.46 g/mol
Exact Mass357.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCN(C)c1ccc(CNn2cnnc2SCc2ccccc2F)cc1
InChIInChI=1S/C18H20FN5S/c1-23(2)16-9-7-14(8-10-16)11-21-24-13-20-22-18(24)25-12-15-5-3-4-6-17(15)19/h3-10,13,21H,11-12H2,1-2H3
InChIKeyQHWNOEVVYXROHF-UHFFFAOYSA-N
XLogP3.52
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
3-(benzylsulfanyl)-N-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
CID 16756265
N-[4-(dimethylamino)benzyl]-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 665908
3-(benzylsulfanyl)-1-methyl-N-phenyl-1H-1,2,4-triazol-5-amine
CID 16756166
N-benzyl-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834051
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
3-Benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazole
CID 16371057
N-(4-fluorobenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834056
5-(benzylsulfanyl)-1-methyl-N-phenyl-1H-1,2,4-triazol-3-amine
CID 16756167
N-(tert-butyl)-2-[(4-{[4-(dimethylamino)benzyl]amino}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1017371

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 979449) is N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CN(C)c1ccc(CNn2cnnc2SCc2ccccc2F)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is QHWNOEVVYXROHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5S/c1-23(2)16-9-7-14(8-10-16)11-21-24-13-20-22-18(24)25-12-15-5-3-4-6-17(15)19/h3-10,13,21H,11-12H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 357.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).