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

C12H20N6O2 — CID 77046411

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCCc2ncn[nH]2)CCCCC1
InChIInChI=1S/C12H20N6O2/c13-10(18-20)12(5-2-1-3-6-12)11(19)14-7-4-9-15-8-16-17-9/h8,20H,1-7H2,(H2,13,18)(H,14,19)(H,15,16,17)
InChIKeyVHZLWAUPDAYEKX-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.16
Rot. Bonds5

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

1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 77046411) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID77046411
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCCc2ncn[nH]2)CCCCC1
InChIInChI=1S/C12H20N6O2/c13-10(18-20)12(5-2-1-3-6-12)11(19)14-7-4-9-15-8-16-17-9/h8,20H,1-7H2,(H2,13,18)(H,14,19)(H,15,16,17)
InChIKeyVHZLWAUPDAYEKX-UHFFFAOYSA-N
XLogP0.16
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.16
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

1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide
CID 77046330
1-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 64531164
1-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-4-yl)ethyl]cyclopentane-1-carboxamide
CID 77020373
2-[1-(aminomethyl)cyclohexyl]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 104678292
N-[2-(furan-2-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921509
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 64545613
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclopentane-1-carboxamide
CID 79001381
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide (CID 77046411) is 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide is NC(=NO)C1(C(=O)NCCc2ncn[nH]2)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is VHZLWAUPDAYEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c13-10(18-20)12(5-2-1-3-6-12)11(19)14-7-4-9-15-8-16-17-9/h8,20H,1-7H2,(H2,13,18)(H,14,19)(H,15,16,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 77046411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).