4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

C16H12BrN5O3S — CID 24526761

IUPAC4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3Br)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN5O3S/c17-12-4-2-1-3-11(12)15-19-16(21-20-15)26-8-10-6-5-9(14(18)23)7-13(10)22(24)25/h1-7H,8H2,(H2,18,23)(H,19,20,21)
InChIKeyKUKXSIWNXQTQCH-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.53
Rot. Bonds6

About 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (PubChem CID 24526761) has the molecular formula C16H12BrN5O3S and a molecular weight of 434.28 g/mol. Its IUPAC name is 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
PubChem CID24526761
Molecular FormulaC16H12BrN5O3S
Molecular Weight434.28 g/mol
Exact Mass432.98
IUPAC Name4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3Br)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN5O3S/c17-12-4-2-1-3-11(12)15-19-16(21-20-15)26-8-10-6-5-9(14(18)23)7-13(10)22(24)25/h1-7H,8H2,(H2,18,23)(H,19,20,21)
InChIKeyKUKXSIWNXQTQCH-UHFFFAOYSA-N
XLogP3.53
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
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 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (CID 24526761) is 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is NC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3Br)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is KUKXSIWNXQTQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O3S/c17-12-4-2-1-3-11(12)15-19-16(21-20-15)26-8-10-6-5-9(14(18)23)7-13(10)22(24)25/h1-7H,8H2,(H2,18,23)(H,19,20,21).
What are the key properties of 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 434.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 24526761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).