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

C12H12BrN5O2S — CID 114905115

IUPAC4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H12BrN5O2S/c13-6-1-4-8(10(14)17-20)9(5-6)21-12-16-15-11(19)18(12)7-2-3-7/h1,4-5,7,20H,2-3H2,(H2,14,17)(H,15,19)
InChIKeyWCJZBDKYLDFEDS-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.91
Rot. Bonds4

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

4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114905115) has the molecular formula C12H12BrN5O2S and a molecular weight of 370.23 g/mol. Its IUPAC name is 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114905115
Molecular FormulaC12H12BrN5O2S
Molecular Weight370.23 g/mol
Exact Mass368.99
IUPAC Name4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H12BrN5O2S/c13-6-1-4-8(10(14)17-20)9(5-6)21-12-16-15-11(19)18(12)7-2-3-7/h1,4-5,7,20H,2-3H2,(H2,14,17)(H,15,19)
InChIKeyWCJZBDKYLDFEDS-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 114905115) is 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is WCJZBDKYLDFEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2S/c13-6-1-4-8(10(14)17-20)9(5-6)21-12-16-15-11(19)18(12)7-2-3-7/h1,4-5,7,20H,2-3H2,(H2,14,17)(H,15,19).
What are the key properties of 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
4-bromo-2-[(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 4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114905115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).