3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C12H14N6O2 — CID 77046410

IUPAC3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESNC(=NO)c1cccc(C(=O)NCCc2ncn[nH]2)c1
InChIInChI=1S/C12H14N6O2/c13-11(18-20)8-2-1-3-9(6-8)12(19)14-5-4-10-15-7-16-17-10/h1-3,6-7,20H,4-5H2,(H2,13,18)(H,14,19)(H,15,16,17)
InChIKeyZLEFHESDNSDDPJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.13
Rot. Bonds5

About 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 77046410) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID77046410
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESNC(=NO)c1cccc(C(=O)NCCc2ncn[nH]2)c1
InChIInChI=1S/C12H14N6O2/c13-11(18-20)8-2-1-3-9(6-8)12(19)14-5-4-10-15-7-16-17-10/h1-3,6-7,20H,4-5H2,(H2,13,18)(H,14,19)(H,15,16,17)
InChIKeyZLEFHESDNSDDPJ-UHFFFAOYSA-N
XLogP-0.13
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
CID 77046331
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64547578
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 115283343
3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589
1-methyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 64532003
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78982638
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 77046410) is 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is NC(=NO)c1cccc(C(=O)NCCc2ncn[nH]2)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is ZLEFHESDNSDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c13-11(18-20)8-2-1-3-9(6-8)12(19)14-5-4-10-15-7-16-17-10/h1-3,6-7,20H,4-5H2,(H2,13,18)(H,14,19)(H,15,16,17).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 274.28 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 77046410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).