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

C27H27FN4O3S — CID 42439896

IUPACN-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN4O3S/c1-18-6-4-5-7-19(18)17-36-27-31-30-25(32(27)22-10-8-21(28)9-11-22)12-13-29-26(33)20-14-23(34-2)16-24(15-20)35-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,33)
InChIKeyPRJXNVRMRNEOBV-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.00
Rot. Bonds10

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

N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide (PubChem CID 42439896) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
PubChem CID42439896
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H27FN4O3S/c1-18-6-4-5-7-19(18)17-36-27-31-30-25(32(27)22-10-8-21(28)9-11-22)12-13-29-26(33)20-14-23(34-2)16-24(15-20)35-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,33)
InChIKeyPRJXNVRMRNEOBV-UHFFFAOYSA-N
XLogP5.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-difluoro-N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 26340670
N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 98150729
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42430885
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 3887894
N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-4-pyrazol-1-ylbenzamide
CID 42169404
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288645
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide (CID 42439896) is N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCc2nnc(SCc3ccccc3C)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide?
The InChIKey is PRJXNVRMRNEOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-18-6-4-5-7-19(18)17-36-27-31-30-25(32(27)22-10-8-21(28)9-11-22)12-13-29-26(33)20-14-23(34-2)16-24(15-20)35-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,33).
What are the key properties of N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide?
N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide has a molecular weight of 506.60 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42439896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).