N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H16Cl2N4OS — CID 17136467

IUPACN-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1SCCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H16Cl2N4OS/c1-3-7-21-10(2)19-20-15(21)23-8-6-14(22)18-13-9-11(16)4-5-12(13)17/h3-5,9H,1,6-8H2,2H3,(H,18,22)
InChIKeyNDFDIYMEAUIONQ-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.20
Rot. Bonds7

About N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17136467) has the molecular formula C15H16Cl2N4OS and a molecular weight of 371.29 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17136467
Molecular FormulaC15H16Cl2N4OS
Molecular Weight371.29 g/mol
Exact Mass370.04
IUPAC NameN-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1SCCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H16Cl2N4OS/c1-3-7-21-10(2)19-20-15(21)23-8-6-14(22)18-13-9-11(16)4-5-12(13)17/h3-5,9H,1,6-8H2,2H3,(H,18,22)
InChIKeyNDFDIYMEAUIONQ-UHFFFAOYSA-N
XLogP4.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136630
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 19729499
N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4785141
N-(3-bromophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136458
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 4653823
2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124559338
N-carbamoyl-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135637
N-(2,5-dichlorophenyl)-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720301
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126350081
N-(4-chlorophenyl)-3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17136872
N-(5-chloro-2-methylphenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638472

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17136467) is N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(C)nnc1SCCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NDFDIYMEAUIONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4OS/c1-3-7-21-10(2)19-20-15(21)23-8-6-14(22)18-13-9-11(16)4-5-12(13)17/h3-5,9H,1,6-8H2,2H3,(H,18,22).
What are the key properties of N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 371.29 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17136467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).