N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C21H21N9OS — CID 55568393

IUPACN-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(N)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C21H21N9OS/c1-13(18-26-19(22)28-20(27-18)25-15-7-4-3-5-8-15)32-21-29-23-12-30(21)17-10-6-9-16(11-17)24-14(2)31/h3-13H,1-2H3,(H,24,31)(H3,22,25,26,27,28)
InChIKeyLSHLFZCNIKSPFU-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.59
Rot. Bonds7

About N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55568393) has the molecular formula C21H21N9OS and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55568393
Molecular FormulaC21H21N9OS
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(N)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C21H21N9OS/c1-13(18-26-19(22)28-20(27-18)25-15-7-4-3-5-8-15)32-21-29-23-12-30(21)17-10-6-9-16(11-17)24-14(2)31/h3-13H,1-2H3,(H,24,31)(H3,22,25,26,27,28)
InChIKeyLSHLFZCNIKSPFU-UHFFFAOYSA-N
XLogP3.59
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55567914
N-[3-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 42951014
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 25348902
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55569321
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
2-N-phenyl-6-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 9454040
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 55459196
(2R)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51934612
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
6-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 51280095

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55568393) is N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(N)nc(Nc3ccccc3)n2)c1.
What is the InChIKey of N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is LSHLFZCNIKSPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9OS/c1-13(18-26-19(22)28-20(27-18)25-15-7-4-3-5-8-15)32-21-29-23-12-30(21)17-10-6-9-16(11-17)24-14(2)31/h3-13H,1-2H3,(H,24,31)(H3,22,25,26,27,28).
What are the key properties of N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 447.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55568393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).