2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

C12H12BrN5O2S — CID 107279869

IUPAC2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)cc1Br
InChIInChI=1S/C12H12BrN5O2S/c13-9-5-7(3-4-8(9)10(14)17-20)21-12-16-15-11(19)18(12)6-1-2-6/h3-6,20H,1-2H2,(H2,14,17)(H,15,19)
InChIKeyAVYSUNUIPMTDKQ-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.91
Rot. Bonds4

About 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 107279869) has the molecular formula C12H12BrN5O2S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID107279869
Molecular FormulaC12H12BrN5O2S
Molecular Weight370.23 g/mol
Exact Mass368.99
IUPAC Name2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)cc1Br
InChIInChI=1S/C12H12BrN5O2S/c13-9-5-7(3-4-8(9)10(14)17-20)21-12-16-15-11(19)18(12)6-1-2-6/h3-6,20H,1-2H2,(H2,14,17)(H,15,19)
InChIKeyAVYSUNUIPMTDKQ-UHFFFAOYSA-N
XLogP1.91
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
3-chloro-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypyridine-4-carboximidamide
CID 136739865
2-chloro-6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975714
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76975693
3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 112648796
2-bromo-4-cyclopentylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107279873
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62884308
2-bromo-N'-hydroxy-4-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 136843026
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818676
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 82970147
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 107279869) is 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is AVYSUNUIPMTDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2S/c13-9-5-7(3-4-8(9)10(14)17-20)21-12-16-15-11(19)18(12)6-1-2-6/h3-6,20H,1-2H2,(H2,14,17)(H,15,19).
What are the key properties of 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 370.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107279869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).