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

C10H16N6O2 — CID 106303954

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C10H16N6O2/c1-2-16-6-13-14-7(16)5-12-9(17)10(3-4-10)8(11)15-18/h6,18H,2-5H2,1H3,(H2,11,15)(H,12,17)
InChIKeyLIRBTUGUTWHYOP-UHFFFAOYSA-N
MW252.28 g/mol
LogP-0.56
Rot. Bonds5

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide (PubChem CID 106303954) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
PubChem CID106303954
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C10H16N6O2/c1-2-16-6-13-14-7(16)5-12-9(17)10(3-4-10)8(11)15-18/h6,18H,2-5H2,1H3,(H2,11,15)(H,12,17)
InChIKeyLIRBTUGUTWHYOP-UHFFFAOYSA-N
XLogP-0.56
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 5-0.56
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide (CID 106303954) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide is CCn1cnnc1CNC(=O)C1(C(N)=NO)CC1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
The InChIKey is LIRBTUGUTWHYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c1-2-16-6-13-14-7(16)5-12-9(17)10(3-4-10)8(11)15-18/h6,18H,2-5H2,1H3,(H2,11,15)(H,12,17).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide has a molecular weight of 252.28 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 106303954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).