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

C21H24N6O2S — CID 3205904

IUPACN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1
InChIInChI=1S/C21H24N6O2S/c1-3-4-8-18(28)23-16-6-5-7-17(13-16)24-19(29)14-30-21-26-25-20(27(21)2)15-9-11-22-12-10-15/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyAAUDMRAVFGMUHG-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.74
Rot. Bonds9

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

N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide (PubChem CID 3205904) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 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]pentanamide.

Molecular Properties

Compound NameN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide
PubChem CID3205904
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1
InChIInChI=1S/C21H24N6O2S/c1-3-4-8-18(28)23-16-6-5-7-17(13-16)24-19(29)14-30-21-26-25-20(27(21)2)15-9-11-22-12-10-15/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyAAUDMRAVFGMUHG-UHFFFAOYSA-N
XLogP3.74
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.74
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]pentanamide with MolForge

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Related Compounds

N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
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-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363010
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541573
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1243979
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491

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]pentanamide?
The IUPAC name of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide (CID 3205904) is N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide.
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]pentanamide?
The canonical SMILES for N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide is CCCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1.
What is the InChIKey of N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide?
The InChIKey is AAUDMRAVFGMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-3-4-8-18(28)23-16-6-5-7-17(13-16)24-19(29)14-30-21-26-25-20(27(21)2)15-9-11-22-12-10-15/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,23,28)(H,24,29).
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]pentanamide?
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide has a molecular weight of 424.53 g/mol, XLogP of 3.74, 9 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]pentanamide is sourced from PubChem (CID 3205904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).