N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

C23H20N6O2S — CID 1439391

IUPACN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)nnc1-c1ccncc1
InChIInChI=1S/C23H20N6O2S/c1-29-21(16-10-12-24-13-11-16)27-28-23(29)32-15-20(30)25-18-8-5-9-19(14-18)26-22(31)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,30)(H,26,31)
InChIKeyYRGVVHBGGFWIOW-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.86
Rot. Bonds7

About N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (PubChem CID 1439391) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
PubChem CID1439391
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)nnc1-c1ccncc1
InChIInChI=1S/C23H20N6O2S/c1-29-21(16-10-12-24-13-11-16)27-28-23(29)32-15-20(30)25-18-8-5-9-19(14-18)26-22(31)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,30)(H,26,31)
InChIKeyYRGVVHBGGFWIOW-UHFFFAOYSA-N
XLogP3.86
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439404
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide
CID 3205904
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
N-[3-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3910498
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439411
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1243979
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541573
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (CID 1439391) is N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is Cn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)nnc1-c1ccncc1.
What is the InChIKey of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The InChIKey is YRGVVHBGGFWIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-29-21(16-10-12-24-13-11-16)27-28-23(29)32-15-20(30)25-18-8-5-9-19(14-18)26-22(31)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide has a molecular weight of 444.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 1439391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).