N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C14H16BrN5O3 — CID 86834491

IUPACN-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCC(CCc1ccc(Br)cc1)NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C14H16BrN5O3/c1-10(2-3-11-4-6-12(15)7-5-11)17-13(21)8-19-9-16-14(18-19)20(22)23/h4-7,9-10H,2-3,8H2,1H3,(H,17,21)
InChIKeyXCWHDRFJQNIRBT-UHFFFAOYSA-N
MW382.22 g/mol
LogP2.09
Rot. Bonds7

About N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 86834491) has the molecular formula C14H16BrN5O3 and a molecular weight of 382.22 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID86834491
Molecular FormulaC14H16BrN5O3
Molecular Weight382.22 g/mol
Exact Mass381.04
IUPAC NameN-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCC(CCc1ccc(Br)cc1)NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C14H16BrN5O3/c1-10(2-3-11-4-6-12(15)7-5-11)17-13(21)8-19-9-16-14(18-19)20(22)23/h4-7,9-10H,2-3,8H2,1H3,(H,17,21)
InChIKeyXCWHDRFJQNIRBT-UHFFFAOYSA-N
XLogP2.09
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 86834491) is N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CC(CCc1ccc(Br)cc1)NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is XCWHDRFJQNIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O3/c1-10(2-3-11-4-6-12(15)7-5-11)17-13(21)8-19-9-16-14(18-19)20(22)23/h4-7,9-10H,2-3,8H2,1H3,(H,17,21).
What are the key properties of N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 382.22 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 86834491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).