N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide

C9H14N6O2 — CID 112735699

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)NC(C(N)=NO)C2CC2)n1
InChIInChI=1S/C9H14N6O2/c1-15-11-4-6(13-15)9(16)12-7(5-2-3-5)8(10)14-17/h4-5,7,17H,2-3H2,1H3,(H2,10,14)(H,12,16)
InChIKeyCGIOQVCCNQMHSZ-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.93
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide (PubChem CID 112735699) has the molecular formula C9H14N6O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide
PubChem CID112735699
Molecular FormulaC9H14N6O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)NC(C(N)=NO)C2CC2)n1
InChIInChI=1S/C9H14N6O2/c1-15-11-4-6(13-15)9(16)12-7(5-2-3-5)8(10)14-17/h4-5,7,17H,2-3H2,1H3,(H2,10,14)(H,12,16)
InChIKeyCGIOQVCCNQMHSZ-UHFFFAOYSA-N
XLogP-0.93
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.93
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-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide (CID 112735699) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide is Cn1ncc(C(=O)NC(C(N)=NO)C2CC2)n1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide?
The InChIKey is CGIOQVCCNQMHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2/c1-15-11-4-6(13-15)9(16)12-7(5-2-3-5)8(10)14-17/h4-5,7,17H,2-3H2,1H3,(H2,10,14)(H,12,16).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide has a molecular weight of 238.25 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methyltriazole-4-carboxamide is sourced from PubChem (CID 112735699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).