N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide

C25H23N5O2S — CID 1027199

IUPACN-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccccc4)n3C)c2)cc1
InChIInChI=1S/C25H23N5O2S/c1-17-11-13-18(14-12-17)24(32)27-21-10-6-7-19(15-21)23-28-29-25(30(23)2)33-16-22(31)26-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyBMJISJNUHOAXST-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.77
Rot. Bonds7

About N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide

N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide (PubChem CID 1027199) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide
PubChem CID1027199
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccccc4)n3C)c2)cc1
InChIInChI=1S/C25H23N5O2S/c1-17-11-13-18(14-12-17)24(32)27-21-10-6-7-19(15-21)23-28-29-25(30(23)2)33-16-22(31)26-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyBMJISJNUHOAXST-UHFFFAOYSA-N
XLogP4.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide (CID 1027199) is N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccccc4)n3C)c2)cc1.
What is the InChIKey of N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide?
The InChIKey is BMJISJNUHOAXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17-11-13-18(14-12-17)24(32)27-21-10-6-7-19(15-21)23-28-29-25(30(23)2)33-16-22(31)26-20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide?
N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide has a molecular weight of 457.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 1027199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).