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

C14H15BrN4OS — CID 3461138

IUPAC2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C14H15BrN4OS/c1-3-8-16-12(20)9-21-14-18-17-13(19(14)2)10-4-6-11(15)7-5-10/h3-7H,1,8-9H2,2H3,(H,16,20)
InChIKeyQVPAJIZRBVYTAX-UHFFFAOYSA-N
MW367.27 g/mol
LogP2.64
Rot. Bonds6

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

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 3461138) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID3461138
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C14H15BrN4OS/c1-3-8-16-12(20)9-21-14-18-17-13(19(14)2)10-4-6-11(15)7-5-10/h3-7H,1,8-9H2,2H3,(H,16,20)
InChIKeyQVPAJIZRBVYTAX-UHFFFAOYSA-N
XLogP2.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.64
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

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 41431344
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126176660
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 78763499
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7897712
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2192859
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2575354
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528476
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 3461138) is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is QVPAJIZRBVYTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-3-8-16-12(20)9-21-14-18-17-13(19(14)2)10-4-6-11(15)7-5-10/h3-7H,1,8-9H2,2H3,(H,16,20).
What are the key properties of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 367.27 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 3461138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).