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

C29H24FN5OS — CID 83288472

IUPACN-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(-n2c(SCc3ccccc3C(=O)NCc3ccc(F)cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C29H24FN5OS/c1-20-8-14-25(15-9-20)35-27(22-6-4-16-31-18-22)33-34-29(35)37-19-23-5-2-3-7-26(23)28(36)32-17-21-10-12-24(30)13-11-21/h2-16,18H,17,19H2,1H3,(H,32,36)
InChIKeyKZMSAGWMSCAOHT-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.00
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83288472) has the molecular formula C29H24FN5OS and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID83288472
Molecular FormulaC29H24FN5OS
Molecular Weight509.61 g/mol
Exact Mass509.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCc1ccc(-n2c(SCc3ccccc3C(=O)NCc3ccc(F)cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C29H24FN5OS/c1-20-8-14-25(15-9-20)35-27(22-6-4-16-31-18-22)33-34-29(35)37-19-23-5-2-3-7-26(23)28(36)32-17-21-10-12-24(30)13-11-21/h2-16,18H,17,19H2,1H3,(H,32,36)
InChIKeyKZMSAGWMSCAOHT-UHFFFAOYSA-N
XLogP6.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288645
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91635349
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634205
2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 83283314
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275530
N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83285372
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
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]phenyl]-morpholin-4-ylmethanone
CID 91635459
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83284736
N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42769802

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83288472) is N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is Cc1ccc(-n2c(SCc3ccccc3C(=O)NCc3ccc(F)cc3)nnc2-c2cccnc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is KZMSAGWMSCAOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5OS/c1-20-8-14-25(15-9-20)35-27(22-6-4-16-31-18-22)33-34-29(35)37-19-23-5-2-3-7-26(23)28(36)32-17-21-10-12-24(30)13-11-21/h2-16,18H,17,19H2,1H3,(H,32,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 6.00, 8 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-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83288472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).