2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C14H16BrN5OS — CID 2875434

IUPAC2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESC=C(C)Cn1c(SCC(=O)NN)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN5OS/c1-9(2)7-20-13(10-3-5-11(15)6-4-10)18-19-14(20)22-8-12(21)17-16/h3-6H,1,7-8,16H2,2H3,(H,17,21)
InChIKeyLOJYYLXMQWABPH-UHFFFAOYSA-N
MW382.29 g/mol
LogP2.37
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 2875434) has the molecular formula C14H16BrN5OS and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID2875434
Molecular FormulaC14H16BrN5OS
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESC=C(C)Cn1c(SCC(=O)NN)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN5OS/c1-9(2)7-20-13(10-3-5-11(15)6-4-10)18-19-14(20)22-8-12(21)17-16/h3-6H,1,7-8,16H2,2H3,(H,17,21)
InChIKeyLOJYYLXMQWABPH-UHFFFAOYSA-N
XLogP2.37
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 2875434) is 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is C=C(C)Cn1c(SCC(=O)NN)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is LOJYYLXMQWABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5OS/c1-9(2)7-20-13(10-3-5-11(15)6-4-10)18-19-14(20)22-8-12(21)17-16/h3-6H,1,7-8,16H2,2H3,(H,17,21).
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 382.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 2875434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).