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

C22H25FN4OS — CID 4026905

IUPACN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
SMILESCc1ccc(-n2c(CNC(=O)CC(C)C)nnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN4OS/c1-15(2)12-21(28)24-13-20-25-26-22(27(20)19-10-4-16(3)5-11-19)29-14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyBKZCPFCTEPEBDI-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.67
Rot. Bonds8

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide (PubChem CID 4026905) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
PubChem CID4026905
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
SMILESCc1ccc(-n2c(CNC(=O)CC(C)C)nnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN4OS/c1-15(2)12-21(28)24-13-20-25-26-22(27(20)19-10-4-16(3)5-11-19)29-14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28)
InChIKeyBKZCPFCTEPEBDI-UHFFFAOYSA-N
XLogP4.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3684495
4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 42750546
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746298
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42745886
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914251

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide (CID 4026905) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide is Cc1ccc(-n2c(CNC(=O)CC(C)C)nnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide?
The InChIKey is BKZCPFCTEPEBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-15(2)12-21(28)24-13-20-25-26-22(27(20)19-10-4-16(3)5-11-19)29-14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28).
What are the key properties of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide?
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide has a molecular weight of 412.53 g/mol, XLogP of 4.67, 8 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-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 4026905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).