N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C17H17FN4S — CID 851521

IUPACN-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2F)n1NCc1ccccc1
InChIInChI=1S/C17H17FN4S/c1-13-20-21-17(23-12-15-9-5-6-10-16(15)18)22(13)19-11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3
InChIKeyQKRHETOLTAPTMA-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.76
Rot. Bonds6

About N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 851521) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID851521
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC NameN-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(SCc2ccccc2F)n1NCc1ccccc1
InChIInChI=1S/C17H17FN4S/c1-13-20-21-17(23-12-15-9-5-6-10-16(15)18)22(13)19-11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3
InChIKeyQKRHETOLTAPTMA-UHFFFAOYSA-N
XLogP3.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-phenyl-1,2,4-triazole
CID 6957225
3-benzyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101372
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
[3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576301
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45233639
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4647832

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 851521) is N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(SCc2ccccc2F)n1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is QKRHETOLTAPTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c1-13-20-21-17(23-12-15-9-5-6-10-16(15)18)22(13)19-11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3.
What are the key properties of N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 328.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 851521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).