N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C31H27FN4O2S — CID 83288645

IUPACN-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1cccc(-c2nnc(SCc3ccccc3C(=O)NCc3ccc(F)cc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C31H27FN4O2S/c1-21-10-16-26(17-11-21)36-29(23-7-5-8-27(18-23)38-2)34-35-31(36)39-20-24-6-3-4-9-28(24)30(37)33-19-22-12-14-25(32)15-13-22/h3-18H,19-20H2,1-2H3,(H,33,37)
InChIKeyWFSAWOWQQGXHCM-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.61
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83288645) has the molecular formula C31H27FN4O2S and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID83288645
Molecular FormulaC31H27FN4O2S
Molecular Weight538.65 g/mol
Exact Mass538.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1cccc(-c2nnc(SCc3ccccc3C(=O)NCc3ccc(F)cc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C31H27FN4O2S/c1-21-10-16-26(17-11-21)36-29(23-7-5-8-27(18-23)38-2)34-35-31(36)39-20-24-6-3-4-9-28(24)30(37)33-19-22-12-14-25(32)15-13-22/h3-18H,19-20H2,1-2H3,(H,33,37)
InChIKeyWFSAWOWQQGXHCM-UHFFFAOYSA-N
XLogP6.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634205
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288472
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83284736
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91635349
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83278473
2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 83283314
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 90488219
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
N-benzyl-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42741696

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83288645) is N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COc1cccc(-c2nnc(SCc3ccccc3C(=O)NCc3ccc(F)cc3)n2-c2ccc(C)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is WFSAWOWQQGXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2S/c1-21-10-16-26(17-11-21)36-29(23-7-5-8-27(18-23)38-2)34-35-31(36)39-20-24-6-3-4-9-28(24)30(37)33-19-22-12-14-25(32)15-13-22/h3-18H,19-20H2,1-2H3,(H,33,37).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83288645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).