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

C15H17BrN4OS — CID 46618393

IUPACN-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1SC(C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C15H17BrN4OS/c1-4-8-20-11(3)18-19-15(20)22-10(2)14(21)17-13-7-5-6-12(16)9-13/h4-7,9-10H,1,8H2,2-3H3,(H,17,21)
InChIKeyALJSYIUVBYHRMB-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.65
Rot. Bonds6

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

N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46618393) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46618393
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC NameN-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(C)nnc1SC(C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C15H17BrN4OS/c1-4-8-20-11(3)18-19-15(20)22-10(2)14(21)17-13-7-5-6-12(16)9-13/h4-7,9-10H,1,8H2,2-3H3,(H,17,21)
InChIKeyALJSYIUVBYHRMB-UHFFFAOYSA-N
XLogP3.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.65
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

(2S)-N-(3-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168600
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112783110
N-(3-bromophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136458
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 7420798
(2S)-N-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8851985
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17442471
1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 78764139
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 37032564
(2S)-N-(3-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8934856
N-(3-hydroxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013784

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46618393) is N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(C)nnc1SC(C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ALJSYIUVBYHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c1-4-8-20-11(3)18-19-15(20)22-10(2)14(21)17-13-7-5-6-12(16)9-13/h4-7,9-10H,1,8H2,2-3H3,(H,17,21).
What are the key properties of N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 381.30 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46618393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).