4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide

C17H14BrN5O2 — CID 60506877

IUPAC4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1ncn[nH]1
InChIInChI=1S/C17H14BrN5O2/c18-13-5-3-12(4-6-13)16(25)21-14-7-1-11(2-8-14)9-15(24)22-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,25)(H2,19,20,22,23,24)
InChIKeyZYCBSSGZCXRBMC-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.00
Rot. Bonds5

About 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide

4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide (PubChem CID 60506877) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide
PubChem CID60506877
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide
SMILESO=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1ncn[nH]1
InChIInChI=1S/C17H14BrN5O2/c18-13-5-3-12(4-6-13)16(25)21-14-7-1-11(2-8-14)9-15(24)22-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,25)(H2,19,20,22,23,24)
InChIKeyZYCBSSGZCXRBMC-UHFFFAOYSA-N
XLogP3.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 110463040
4-(piperidin-1-ylmethyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30865174
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)phenyl]urea
CID 4577270
3-[(2-phenylacetyl)amino]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864454
4-(dimethylamino)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30866056
4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide
CID 2302843
4-bromo-N-[4-(carbamoylamino)phenyl]benzamide
CID 33151789
3-[(4-bromophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 30864927
4-[4-[(4-bromobenzoyl)amino]phenyl]butanoic acid
CID 18683979
4-butoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 7376074
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
N-(4-bromophenyl)-1H-pyrazole-4-carboxamide
CID 43532863

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide (CID 60506877) is 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide is O=C(Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1)Nc1ncn[nH]1.
What is the InChIKey of 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide?
The InChIKey is ZYCBSSGZCXRBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c18-13-5-3-12(4-6-13)16(25)21-14-7-1-11(2-8-14)9-15(24)22-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,25)(H2,19,20,22,23,24).
What are the key properties of 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide?
4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide has a molecular weight of 400.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[2-oxo-2-(1H-1,2,4-triazol-5-ylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 60506877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).