N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

C12H13N5O2S — CID 9457444

IUPACN-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2nncn2N)cc1
InChIInChI=1S/C12H13N5O2S/c1-8(18)15-10-4-2-9(3-5-10)11(19)6-20-12-16-14-7-17(12)13/h2-5,7H,6,13H2,1H3,(H,15,18)
InChIKeyAYTKAVMINROLAR-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.93
Rot. Bonds5

About N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (PubChem CID 9457444) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
PubChem CID9457444
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2nncn2N)cc1
InChIInChI=1S/C12H13N5O2S/c1-8(18)15-10-4-2-9(3-5-10)11(19)6-20-12-16-14-7-17(12)13/h2-5,7H,6,13H2,1H3,(H,15,18)
InChIKeyAYTKAVMINROLAR-UHFFFAOYSA-N
XLogP0.93
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 40583585
N-[4-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 51184705
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 33396698
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7692278
4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid
CID 77005693
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
N-[4-[2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 4538585
ethyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743079
N-[4-(2-butylsulfanylacetyl)phenyl]acetamide
CID 71201159
N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045881

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide (CID 9457444) is N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)CSc2nncn2N)cc1.
What is the InChIKey of N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is AYTKAVMINROLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(18)15-10-4-2-9(3-5-10)11(19)6-20-12-16-14-7-17(12)13/h2-5,7H,6,13H2,1H3,(H,15,18).
What are the key properties of N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide?
N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 291.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 9457444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).