2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C13H17BrN6OS — CID 95170267

IUPAC2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESC[C@@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C13H17BrN6OS/c1-8(16-10-5-3-9(14)4-6-10)12-18-19-13(20(12)2)22-7-11(21)17-15/h3-6,8,16H,7,15H2,1-2H3,(H,17,21)/t8-/m1/s1
InChIKeyCHNVIXIEOCXJDS-MRVPVSSYSA-N
MW385.29 g/mol
LogP1.83
Rot. Bonds6

About 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 95170267) has the molecular formula C13H17BrN6OS and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID95170267
Molecular FormulaC13H17BrN6OS
Molecular Weight385.29 g/mol
Exact Mass384.04
IUPAC Name2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESC[C@@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)NN)n1C
InChIInChI=1S/C13H17BrN6OS/c1-8(16-10-5-3-9(14)4-6-10)12-18-19-13(20(12)2)22-7-11(21)17-15/h3-6,8,16H,7,15H2,1-2H3,(H,17,21)/t8-/m1/s1
InChIKeyCHNVIXIEOCXJDS-MRVPVSSYSA-N
XLogP1.83
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19637865
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126365734
N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 4016561
2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 93019943
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 7732256
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944870
2-[[5-[1-(4-bromoanilino)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4204981
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19637927
2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 25219153
N-(4-bromo-2-chlorophenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717049
ethyl 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637912
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 95170267) is 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is C[C@@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)NN)n1C.
What is the InChIKey of 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is CHNVIXIEOCXJDS-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17BrN6OS/c1-8(16-10-5-3-9(14)4-6-10)12-18-19-13(20(12)2)22-7-11(21)17-15/h3-6,8,16H,7,15H2,1-2H3,(H,17,21)/t8-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 385.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 95170267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).