4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide

C11H11BrN4OS — CID 107034780

IUPAC4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1ccnn1)c1ccc(Br)cc1S
InChIInChI=1S/C11H11BrN4OS/c12-8-1-2-9(10(18)7-8)11(17)13-3-5-16-6-4-14-15-16/h1-2,4,6-7,18H,3,5H2,(H,13,17)
InChIKeyREJVBHCTUXRXAM-UHFFFAOYSA-N
MW327.21 g/mol
LogP1.76
Rot. Bonds4

About 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide

4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide (PubChem CID 107034780) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
PubChem CID107034780
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1ccnn1)c1ccc(Br)cc1S
InChIInChI=1S/C11H11BrN4OS/c12-8-1-2-9(10(18)7-8)11(17)13-3-5-16-6-4-14-15-16/h1-2,4,6-7,18H,3,5H2,(H,13,17)
InChIKeyREJVBHCTUXRXAM-UHFFFAOYSA-N
XLogP1.76
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 122570554
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
4-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 113413228
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
3-amino-2-methyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 113412348
3-hydrazinyl-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105072445
2-amino-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 113413222
2-naphthalen-1-yl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 166387441
4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
CID 106212646
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
3-fluoro-2-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105387292

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide (CID 107034780) is 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide is O=C(NCCn1ccnn1)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide?
The InChIKey is REJVBHCTUXRXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c12-8-1-2-9(10(18)7-8)11(17)13-3-5-16-6-4-14-15-16/h1-2,4,6-7,18H,3,5H2,(H,13,17).
What are the key properties of 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide?
4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide has a molecular weight of 327.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 107034780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).