N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide

C21H19N5O2S — CID 164610874

IUPACN-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCc1ccsc1-c1nc(CNc2ccc(C(=O)NO)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H19N5O2S/c1-14-11-12-29-19(14)20-23-18(26(24-20)17-5-3-2-4-6-17)13-22-16-9-7-15(8-10-16)21(27)25-28/h2-12,22,28H,13H2,1H3,(H,25,27)
InChIKeyKTTQJBWGVWPYMZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.04
Rot. Bonds6

About N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide

N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 164610874) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID164610874
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCc1ccsc1-c1nc(CNc2ccc(C(=O)NO)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H19N5O2S/c1-14-11-12-29-19(14)20-23-18(26(24-20)17-5-3-2-4-6-17)13-22-16-9-7-15(8-10-16)21(27)25-28/h2-12,22,28H,13H2,1H3,(H,25,27)
InChIKeyKTTQJBWGVWPYMZ-UHFFFAOYSA-N
XLogP4.04
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 164610874) is N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide is Cc1ccsc1-c1nc(CNc2ccc(C(=O)NO)cc2)n(-c2ccccc2)n1.
What is the InChIKey of N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is KTTQJBWGVWPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-11-12-29-19(14)20-23-18(26(24-20)17-5-3-2-4-6-17)13-22-16-9-7-15(8-10-16)21(27)25-28/h2-12,22,28H,13H2,1H3,(H,25,27).
What are the key properties of N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 405.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 164610874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).