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

C16H19FN4OS — CID 25365928

IUPACN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
SMILESCn1c(CNC(=O)C2CCC2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C16H19FN4OS/c1-21-14(9-18-15(22)12-3-2-4-12)19-20-16(21)23-10-11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)
InChIKeyMYKBAVMGZISIQU-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.66
Rot. Bonds6

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide (PubChem CID 25365928) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
PubChem CID25365928
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
SMILESCn1c(CNC(=O)C2CCC2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C16H19FN4OS/c1-21-14(9-18-15(22)12-3-2-4-12)19-20-16(21)23-10-11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)
InChIKeyMYKBAVMGZISIQU-UHFFFAOYSA-N
XLogP2.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 6489540
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 6489485
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 42365858
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
N-[[4-cyclohexyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4291857
2-methyl-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 5199950
tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823522
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxamide
CID 42745877
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 1007997
methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2823525
(2S)-N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
CID 7451478

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide (CID 25365928) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide is Cn1c(CNC(=O)C2CCC2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide?
The InChIKey is MYKBAVMGZISIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-21-14(9-18-15(22)12-3-2-4-12)19-20-16(21)23-10-11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,22).
What are the key properties of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide?
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 25365928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).