N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H13N5OS — CID 60724268

IUPACN-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SCCC(=O)Nc2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C13H13N5OS/c1-9-15-13(18-17-9)20-7-6-12(19)16-11-4-2-10(8-14)3-5-11/h2-5H,6-7H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyNVVQZCPADZEGLH-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.11
Rot. Bonds5

About N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 60724268) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID60724268
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SCCC(=O)Nc2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C13H13N5OS/c1-9-15-13(18-17-9)20-7-6-12(19)16-11-4-2-10(8-14)3-5-11/h2-5H,6-7H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyNVVQZCPADZEGLH-UHFFFAOYSA-N
XLogP2.11
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 104603109
N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide
CID 63698519
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61346869
N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17453263
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 66232376
N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3914644
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 60724268) is N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(SCCC(=O)Nc2ccc(C#N)cc2)n[nH]1.
What is the InChIKey of N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NVVQZCPADZEGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-9-15-13(18-17-9)20-7-6-12(19)16-11-4-2-10(8-14)3-5-11/h2-5H,6-7H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 287.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 60724268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).