methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

C7H10N4O2 — CID 79733672

IUPACmethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(N)n[nH]2)CC1
InChIInChI=1S/C7H10N4O2/c1-13-5(12)7(2-3-7)4-9-6(8)11-10-4/h2-3H2,1H3,(H3,8,9,10,11)
InChIKeyARBKISRBKRUCAK-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.41
Rot. Bonds2

About methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (PubChem CID 79733672) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
PubChem CID79733672
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Namemethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(N)n[nH]2)CC1
InChIInChI=1S/C7H10N4O2/c1-13-5(12)7(2-3-7)4-9-6(8)11-10-4/h2-3H2,1H3,(H3,8,9,10,11)
InChIKeyARBKISRBKRUCAK-UHFFFAOYSA-N
XLogP-0.41
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (CID 79733672) is methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is COC(=O)C1(c2nc(N)n[nH]2)CC1.
What is the InChIKey of methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is ARBKISRBKRUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-13-5(12)7(2-3-7)4-9-6(8)11-10-4/h2-3H2,1H3,(H3,8,9,10,11).
What are the key properties of methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 182.18 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79733672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).