1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide

C12H20N6O2 — CID 76936040

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCn1cnnc1CNC(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C12H20N6O2/c1-18-8-15-16-9(18)7-14-11(19)12(10(13)17-20)5-3-2-4-6-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19)
InChIKeyBWWFQUPSLBAWGO-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.13
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 76936040) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID76936040
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCn1cnnc1CNC(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C12H20N6O2/c1-18-8-15-16-9(18)7-14-11(19)12(10(13)17-20)5-3-2-4-6-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19)
InChIKeyBWWFQUPSLBAWGO-UHFFFAOYSA-N
XLogP0.13
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.13
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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Related Compounds

1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
CID 62116987
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 106303954
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
CID 76928237
1-(N'-hydroxycarbamimidoyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 79234525
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 62119059
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
1-(N'-hydroxycarbamimidoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide
CID 76921358
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 76921463
1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
CID 80688878
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
CID 76993739

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide (CID 76936040) is 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide is Cn1cnnc1CNC(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is BWWFQUPSLBAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-18-8-15-16-9(18)7-14-11(19)12(10(13)17-20)5-3-2-4-6-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 76936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).