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

C13H13N5OS — CID 104603109

IUPACN-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1ncnc1SCCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H13N5OS/c1-18-13(15-9-16-18)20-7-6-12(19)17-11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,17,19)
InChIKeyMXJDYPUKAQZVJI-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.81
Rot. Bonds5

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

N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 104603109) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID104603109
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC NameN-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1ncnc1SCCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H13N5OS/c1-18-13(15-9-16-18)20-7-6-12(19)17-11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,17,19)
InChIKeyMXJDYPUKAQZVJI-UHFFFAOYSA-N
XLogP1.81
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-3-pyrimidin-4-ylsulfanylpropanamide
CID 63698519
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60724268
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
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CID 66232376
N-(4-cyanophenyl)-4-(3-cyano-1,2,4-triazol-1-yl)butanamide
CID 62951042
N-[3-(4-cyanoanilino)-3-oxopropyl]-2-methylpyrazole-3-carboxamide
CID 91945752
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
N-(4-cyanophenyl)pentanamide
CID 2162994
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 104603109) is N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cn1ncnc1SCCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is MXJDYPUKAQZVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-18-13(15-9-16-18)20-7-6-12(19)17-11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,17,19).
What are the key properties of N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 287.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 104603109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).